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STK187397 2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,,3-diaz

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摘 要:STK187397 2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide,Canonical SMILES: CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)NC(=S)N(C3=O)CC=C,Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)COC2
[Synonyms]
STK187397
[Structure]
STK187397 2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,,3-diaz

[ Properties Computed from Structure]
Molecular Weight435.49554 [g/mol]
Molecular FormulaC23H21N3O4S
XLogP2.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count6
Exact Mass435.125277
MonoIsotopic Mass435.125277
Topological Polar Surface Area87.7
Heavy Atom Count31
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,
3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)NC(=S)N(C3=O)CC=C
Isomeric SMILES: CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)\C=C\3/C(=O)NC(=S)N(C3=O)CC=C
InChI: InChI=1/C23H21N3O4S/c1-3-12-26-22(29)19(21(28)25-23(26)31)13-16-6-10-18
(11-7-16)30-14-20(27)24-17-8-4-15(2)5-9-17/h3-11,13H,1,12,14H2,2H3,(H,
24,27)(H,25,28,31)/b19-13+/f/h24-25H

 
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