2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid

C14H12N4O3S — CID 19500585

IUPAC2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cccc2sc(NC(=O)c3cnn(CC(=O)O)c3)nc12
InChIInChI=1S/C14H12N4O3S/c1-8-3-2-4-10-12(8)16-14(22-10)17-13(21)9-5-15-18(6-9)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H,16,17,21)
InChIKeyYPQFIXBISOJMRT-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.14
Rot. Bonds4

About 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500585) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500585
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cccc2sc(NC(=O)c3cnn(CC(=O)O)c3)nc12
InChIInChI=1S/C14H12N4O3S/c1-8-3-2-4-10-12(8)16-14(22-10)17-13(21)9-5-15-18(6-9)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H,16,17,21)
InChIKeyYPQFIXBISOJMRT-UHFFFAOYSA-N
XLogP2.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471204
1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 18132563
1-benzyl-N-(4-methoxy-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 24564587
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid
CID 19494197
4-(diethylamino)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5072919
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 167869882
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
4-ethylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7579181
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24608180
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 55985259
2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19500585) is 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid is Cc1cccc2sc(NC(=O)c3cnn(CC(=O)O)c3)nc12.
What is the InChIKey of 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is YPQFIXBISOJMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8-3-2-4-10-12(8)16-14(22-10)17-13(21)9-5-15-18(6-9)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)(H,16,17,21).
What are the key properties of 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 316.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).