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

C17H13ClN2O5S — CID 54461568

IUPAC6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(C=Cc2nc3sc(C(=O)O)cn3c(=O)c2Cl)cc1OC
InChIInChI=1S/C17H13ClN2O5S/c1-24-11-6-4-9(7-12(11)25-2)3-5-10-14(18)15(21)20-8-13(16(22)23)26-17(20)19-10/h3-8H,1-2H3,(H,22,23)
InChIKeyXBYVFRCDMLXUBP-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.30
Rot. Bonds5

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

6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (PubChem CID 54461568) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
PubChem CID54461568
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Name6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(C=Cc2nc3sc(C(=O)O)cn3c(=O)c2Cl)cc1OC
InChIInChI=1S/C17H13ClN2O5S/c1-24-11-6-4-9(7-12(11)25-2)3-5-10-14(18)15(21)20-8-13(16(22)23)26-17(20)19-10/h3-8H,1-2H3,(H,22,23)
InChIKeyXBYVFRCDMLXUBP-UHFFFAOYSA-N
XLogP3.30
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-7-[2-(2-chlorophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54201486
2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635057
7-[2-(3-ethoxy-2-methoxyphenyl)ethenyl]-6-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54353414
(E)-3-(3,4-dimethoxyphenyl)-1-(2,4-dimethylimidazol-1-yl)prop-2-en-1-one
CID 5290739
6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 123247235
(2Z)-6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73296806
6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54062688
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188217
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (CID 54461568) is 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is COc1ccc(C=Cc2nc3sc(C(=O)O)cn3c(=O)c2Cl)cc1OC.
What is the InChIKey of 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is XBYVFRCDMLXUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c1-24-11-6-4-9(7-12(11)25-2)3-5-10-14(18)15(21)20-8-13(16(22)23)26-17(20)19-10/h3-8H,1-2H3,(H,22,23).
What are the key properties of 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 392.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 54461568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).