6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid

C17H13ClN2O3S — CID 54062688

IUPAC6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESCc1ccc(C=Cc2nc3sc(C(=O)O)c(C)n3c(=O)c2Cl)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-9-3-5-11(6-4-9)7-8-12-13(18)15(21)20-10(2)14(16(22)23)24-17(20)19-12/h3-8H,1-2H3,(H,22,23)
InChIKeyMAVLAQZBOLYAKA-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.89
Rot. Bonds3

About 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid

6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (PubChem CID 54062688) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
PubChem CID54062688
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESCc1ccc(C=Cc2nc3sc(C(=O)O)c(C)n3c(=O)c2Cl)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-9-3-5-11(6-4-9)7-8-12-13(18)15(21)20-10(2)14(16(22)23)24-17(20)19-12/h3-8H,1-2H3,(H,22,23)
InChIKeyMAVLAQZBOLYAKA-UHFFFAOYSA-N
XLogP3.89
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54088831
6-chloro-2,3-dimethyl-7-[(E)-2-pyridin-3-ylethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13105930
6-ethyl-3-methyl-7-[2-(2-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54520647
5-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82225691
2-[6-chloro-5-oxo-7-(2-pyridin-4-ylethenyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 54152380
2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6213121
6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54461568
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
6-(3,4-dimethoxyphenyl)-3,5-dimethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035666
6-(4-ethylphenyl)-3,5-dimethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 39200635
6-ethyl-3,5-dimethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035945
5-chloro-6-methyl-1-phenyl-3-[(E)-2-phenylethenyl]pyrazin-2-one
CID 102210604

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (CID 54062688) is 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is Cc1ccc(C=Cc2nc3sc(C(=O)O)c(C)n3c(=O)c2Cl)cc1.
What is the InChIKey of 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is MAVLAQZBOLYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9-3-5-11(6-4-9)7-8-12-13(18)15(21)20-10(2)14(16(22)23)24-17(20)19-12/h3-8H,1-2H3,(H,22,23).
What are the key properties of 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 360.82 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 54062688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).