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

C15H14N4O3S — CID 19471204

IUPAC3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cccc2sc(NC(=O)c3cnn(CCC(=O)O)c3)nc12
InChIInChI=1S/C15H14N4O3S/c1-9-3-2-4-11-13(9)17-15(23-11)18-14(22)10-7-16-19(8-10)6-5-12(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,17,18,22)
InChIKeyHOVSXIGDDMMCMJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.53
Rot. Bonds5

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

3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471204) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471204
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cccc2sc(NC(=O)c3cnn(CCC(=O)O)c3)nc12
InChIInChI=1S/C15H14N4O3S/c1-9-3-2-4-11-13(9)17-15(23-11)18-14(22)10-7-16-19(8-10)6-5-12(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,17,18,22)
InChIKeyHOVSXIGDDMMCMJ-UHFFFAOYSA-N
XLogP2.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500585
1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 18132563
1-methyl-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazole-4-carboxylic acid
CID 19494197
1-benzyl-N-(4-methoxy-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 24564587
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 82192935
2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471204) is 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is Cc1cccc2sc(NC(=O)c3cnn(CCC(=O)O)c3)nc12.
What is the InChIKey of 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is HOVSXIGDDMMCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-9-3-2-4-11-13(9)17-15(23-11)18-14(22)10-7-16-19(8-10)6-5-12(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,17,18,22).
What are the key properties of 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).