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

C18H16N2O3S — CID 54088831

IUPAC3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESCc1cccc(C=Cc2nc3sc(C(=O)O)c(C)n3c(=O)c2C)c1
InChIInChI=1S/C18H16N2O3S/c1-10-5-4-6-13(9-10)7-8-14-11(2)16(21)20-12(3)15(17(22)23)24-18(20)19-14/h4-9H,1-3H3,(H,22,23)
InChIKeyMSKUAUNKVCBKFM-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.55
Rot. Bonds3

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

3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (PubChem CID 54088831) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
PubChem CID54088831
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESCc1cccc(C=Cc2nc3sc(C(=O)O)c(C)n3c(=O)c2C)c1
InChIInChI=1S/C18H16N2O3S/c1-10-5-4-6-13(9-10)7-8-14-11(2)16(21)20-12(3)15(17(22)23)24-18(20)19-14/h4-9H,1-3H3,(H,22,23)
InChIKeyMSKUAUNKVCBKFM-UHFFFAOYSA-N
XLogP3.55
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

6-chloro-3-methyl-7-[2-(4-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54062688
6-ethyl-3-methyl-7-[2-(2-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54520647
2-(dimethylamino)ethyl 6-methyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylate
CID 57202518
6-methyl-7-(2-phenylethenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 54414204
1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
6-chloro-2,3-dimethyl-7-[(E)-2-pyridin-3-ylethenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 13105930
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(3-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278572
6-(2,4-dimethylphenyl)-5-ethyl-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 92914143
3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid
CID 97359635
3-methyl-2-[(E)-2-phenylethenyl]quinoline-4-carboxylic acid
CID 84819262
3-(3-methylphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82225466

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (CID 54088831) is 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is Cc1cccc(C=Cc2nc3sc(C(=O)O)c(C)n3c(=O)c2C)c1.
What is the InChIKey of 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is MSKUAUNKVCBKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-10-5-4-6-13(9-10)7-8-14-11(2)16(21)20-12(3)15(17(22)23)24-18(20)19-14/h4-9H,1-3H3,(H,22,23).
What are the key properties of 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-7-[2-(3-methylphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 54088831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).