N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide

C25H19ClN2O2S2 — CID 44994230

IUPACN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C25H19ClN2O2S2/c26-19-11-13-20(14-12-19)31-16-15-21(29)27-25-28-22(17-7-3-1-4-8-17)24(32-25)23(30)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,27,28,29)
InChIKeyGOHDTLUIJMXAGC-UHFFFAOYSA-N
MW479.03 g/mol
LogP6.82
Rot. Bonds8

About N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 44994230) has the molecular formula C25H19ClN2O2S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
PubChem CID44994230
Molecular FormulaC25H19ClN2O2S2
Molecular Weight479.03 g/mol
Exact Mass478.06
IUPAC NameN-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIInChI=1S/C25H19ClN2O2S2/c26-19-11-13-20(14-12-19)31-16-15-21(29)27-25-28-22(17-7-3-1-4-8-17)24(32-25)23(30)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,27,28,29)
InChIKeyGOHDTLUIJMXAGC-UHFFFAOYSA-N
XLogP6.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide (CID 44994230) is N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1.
What is the InChIKey of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is GOHDTLUIJMXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O2S2/c26-19-11-13-20(14-12-19)31-16-15-21(29)27-25-28-22(17-7-3-1-4-8-17)24(32-25)23(30)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,27,28,29).
What are the key properties of N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide?
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 479.03 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 44994230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).