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ZINC02285174,BAS 03304208,ST5035977, 2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2

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摘 要:ZINC02285174,BAS 03304208,ST5035977, 2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,,3-thiazolidin-5-ylidene)indol-1-yl]acetamide,Canonical SMILES: CCCN1C(=O)C(=C2C3=CC=CC=C3N(C2=O)CC(=O)N)SC1=S,Isomeric SMILES: CCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O
[Synonyms]
ZINC02285174
BAS 03304208
ST5035977

[Structure]
ZINC02285174,BAS 03304208,ST5035977, 2-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2

[ Properties Computed from Structure]
Molecular Weight361.4386 [g/mol]
Molecular FormulaC16H15N3O3S2
XLogP0.3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass361.055483
MonoIsotopic Mass361.055483
Topological Polar Surface Area83.7
Heavy Atom Count24
Formal Charge0
Complexity647
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-[(3Z)-2-oxo-3-(4-oxo-3-propyl-2-sulfanylidene-1,
3-thiazolidin-5-ylidene)indol-1-yl]acetamide
Canonical SMILES: CCCN1C(=O)C(=C2C3=CC=CC=C3N(C2=O)CC(=O)N)SC1=S
Isomeric SMILES: CCCN1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)N)/SC1=S
InChI: InChI=1/C16H15N3O3S2/c1-2-7-18-15(22)13(24-16(18)23)12-9-5-3-4-6-10(9)19
(14(12)21)8-11(17)20/h3-6H,2,7-8H2,1H3,(H2,17,20)/b13-12-/f/h17H2

 
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