(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C25H18ClN3O3S — CID 999144

IUPAC(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(sc(=Cc3ccoc3)c2=O)=N1
InChIInChI=1S/C25H18ClN3O3S/c1-15-21(23(30)28-17-7-3-2-4-8-17)22(18-9-5-6-10-19(18)26)29-24(31)20(33-25(29)27-15)13-16-11-12-32-14-16/h2-14,22H,1H3,(H,28,30)/t22-/m1/s1
InChIKeyLRLVCIAATUZSJE-JOCHJYFZSA-N
MW475.96 g/mol
LogP4.12
Rot. Bonds4

About (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 999144) has the molecular formula C25H18ClN3O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID999144
Molecular FormulaC25H18ClN3O3S
Molecular Weight475.96 g/mol
Exact Mass475.08
IUPAC Name(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(sc(=Cc3ccoc3)c2=O)=N1
InChIInChI=1S/C25H18ClN3O3S/c1-15-21(23(30)28-17-7-3-2-4-8-17)22(18-9-5-6-10-19(18)26)29-24(31)20(33-25(29)27-15)13-16-11-12-32-14-16/h2-14,22H,1H3,(H,28,30)/t22-/m1/s1
InChIKeyLRLVCIAATUZSJE-JOCHJYFZSA-N
XLogP4.12
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3303221
(5S)-5-(1,5-dimethylpyrazol-4-yl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 999057
(2Z,5R)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5455766
(2E,5R)-5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98166457
5-(2-chlorophenyl)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4766534
(2E)-5-(2-chlorophenyl)-2-[(1-ethylpyrazol-3-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 19590350
2-(furan-3-ylmethylidene)-5-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4773604
(2E,5S)-2-[(2-chlorophenyl)methylidene]-7-methyl-5-(5-methylfuran-2-yl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 41038108
2-benzylidene-5-(1,5-dimethylpyrazol-4-yl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4765689
5-(4-chlorophenyl)-7-methyl-3-oxo-N-phenyl-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5058040
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 6089689
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 999144) is (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(sc(=Cc3ccoc3)c2=O)=N1.
What is the InChIKey of (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is LRLVCIAATUZSJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18ClN3O3S/c1-15-21(23(30)28-17-7-3-2-4-8-17)22(18-9-5-6-10-19(18)26)29-24(31)20(33-25(29)27-15)13-16-11-12-32-14-16/h2-14,22H,1H3,(H,28,30)/t22-/m1/s1.
What are the key properties of (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 475.96 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-chlorophenyl)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 999144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).