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ChemDiv3_005369,IDI1_023279, 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[3,2-

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摘 要:ChemDiv3_005369,IDI1_023279, 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[3,2-d][1,2,,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide,Canonical SMILES: C1=CC=C(C=C1)CCNC(=O)CCSC2=NN=C3N2C(=CS3)C4=CC=C(C=C4)Cl,InChI: InChI=1/C21H19ClN4OS2/c22-17-8-6-16(
[Synonyms]
ChemDiv3_005369
IDI1_023279

[Structure]
ChemDiv3_005369,IDI1_023279, 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[3,2-

[ Properties Computed from Structure]
Molecular Weight442.98476 [g/mol]
Molecular FormulaC21H19ClN4OS2
XLogP6.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass442.06888
MonoIsotopic Mass442.06888
Topological Polar Surface Area59.3
Heavy Atom Count29
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[3,2-d][1,2,
4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
Canonical SMILES: C1=CC=C(C=C1)CCNC(=O)CCSC2=NN=C3N2C(=CS3)C4=CC=C(C=C4)Cl
InChI: InChI=1/C21H19ClN4OS2/c22-17-8-6-16(7-9-17)18-14-29-21-25-24-20(26(18)
21)28-13-11-19(27)23-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,23,
27)/f/h23H

 
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