3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C15H14N4O4S — CID 29096070

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccc2nc(NC(=O)c3nn(C)cc3C(=O)O)sc2c1
InChIInChI=1S/C15H14N4O4S/c1-3-23-8-4-5-10-11(6-8)24-15(16-10)17-13(20)12-9(14(21)22)7-19(2)18-12/h4-7H,3H2,1-2H3,(H,21,22)(H,16,17,20)
InChIKeyBGPHIAFBKAEGDP-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.38
Rot. Bonds5

About 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 29096070) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID29096070
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccc2nc(NC(=O)c3nn(C)cc3C(=O)O)sc2c1
InChIInChI=1S/C15H14N4O4S/c1-3-23-8-4-5-10-11(6-8)24-15(16-10)17-13(20)12-9(14(21)22)7-19(2)18-12/h4-7H,3H2,1-2H3,(H,21,22)(H,16,17,20)
InChIKeyBGPHIAFBKAEGDP-UHFFFAOYSA-N
XLogP2.38
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29095797
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 17026851
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 29096070) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is CCOc1ccc2nc(NC(=O)c3nn(C)cc3C(=O)O)sc2c1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is BGPHIAFBKAEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-3-23-8-4-5-10-11(6-8)24-15(16-10)17-13(20)12-9(14(21)22)7-19(2)18-12/h4-7H,3H2,1-2H3,(H,21,22)(H,16,17,20).
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 346.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 29096070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).