(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C24H21ClN2O4S — CID 2277350

IUPAC(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)c(OC)c1
InChIInChI=1S/C24H21ClN2O4S/c1-13-21(14(2)28)22(17-10-9-16(30-3)12-19(17)31-4)27-23(29)20(32-24(27)26-13)11-15-7-5-6-8-18(15)25/h5-12,22H,1-4H3/b20-11-/t22-/m1/s1
InChIKeyLJXLOAJNRHEBOY-VMOHIOPYSA-N
MW468.96 g/mol
LogP3.49
Rot. Bonds5

About (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 2277350) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID2277350
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)c(OC)c1
InChIInChI=1S/C24H21ClN2O4S/c1-13-21(14(2)28)22(17-10-9-16(30-3)12-19(17)31-4)27-23(29)20(32-24(27)26-13)11-15-7-5-6-8-18(15)25/h5-12,22H,1-4H3/b20-11-/t22-/m1/s1
InChIKeyLJXLOAJNRHEBOY-VMOHIOPYSA-N
XLogP3.49
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2E)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5290748
(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 2277389
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(4-methoxy-2,5-dimethylphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350182
methyl 4-[(Z)-[(5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
CID 2277440
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350159
(2E,5R)-6-acetyl-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1252700
methyl 5-(2-chlorophenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23790643
(5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 129444504
(2Z,5R)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1239073
(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 1349439
(2Z)-6-acetyl-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5348099
ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6107780

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 2277350) is (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)c(OC)c1.
What is the InChIKey of (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is LJXLOAJNRHEBOY-VMOHIOPYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-13-21(14(2)28)22(17-10-9-16(30-3)12-19(17)31-4)27-23(29)20(32-24(27)26-13)11-15-7-5-6-8-18(15)25/h5-12,22H,1-4H3/b20-11-/t22-/m1/s1.
What are the key properties of (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 468.96 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 2277350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).