ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C15H14N4O3S — CID 25284702

IUPACethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccn(C)n3)sc2c1
InChIInChI=1S/C15H14N4O3S/c1-3-22-14(21)9-4-5-10-12(8-9)23-15(16-10)17-13(20)11-6-7-19(2)18-11/h4-8H,3H2,1-2H3,(H,16,17,20)
InChIKeyPGCSJXGOCLFBIW-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.46
Rot. Bonds4

About ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 25284702) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID25284702
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Nameethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccn(C)n3)sc2c1
InChIInChI=1S/C15H14N4O3S/c1-3-22-14(21)9-4-5-10-12(8-9)23-15(16-10)17-13(20)11-6-7-19(2)18-11/h4-8H,3H2,1-2H3,(H,16,17,20)
InChIKeyPGCSJXGOCLFBIW-UHFFFAOYSA-N
XLogP2.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379
Methyl 2-{[(2,5-dioxopyrrolidin-1-yl)acetyl]amino}-1,3-benzothiazole-6-carboxylate
CID 671655
Ethyl 2-butyramidobenzo[d]thiazole-6-carboxylate
CID 4183099
Ethyl 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate
CID 2782218
Ethyl 2-propionamidobenzo[d]thiazole-6-carboxylate
CID 5095724
methyl 4-((2-(1H-pyrazol-1-yl)ethyl)(4-fluorobenzo[d]thiazol-2-yl)carbamoyl)benzoate
CID 30868554
Ethyl 1-methyl-5-[2-(4-methylanilino)thiazol-4-yl]pyrazole-3-carboxylate
CID 134816851
Methyl 4-[1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazol-4-yl]benzoate
CID 155559007
methyl 4-((2-(1H-pyrazol-1-yl)ethyl)(4,6-dimethylbenzo[d]thiazol-2-yl)carbamoyl)benzoate
CID 30868501
US11248001, Example 170
CID 154653555
ethyl 2-[({[(1-methyl-1H-pyrazol-5-yl)carbonyl]oxy}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1136492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 25284702) is ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccn(C)n3)sc2c1.
What is the InChIKey of ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PGCSJXGOCLFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-3-22-14(21)9-4-5-10-12(8-9)23-15(16-10)17-13(20)11-6-7-19(2)18-11/h4-8H,3H2,1-2H3,(H,16,17,20).
What are the key properties of ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 25284702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).