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

C14H12N4O3S — CID 25284532

IUPACmethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccnn3C)sc2c1
InChIInChI=1S/C14H12N4O3S/c1-18-10(5-6-15-18)12(19)17-14-16-9-4-3-8(13(20)21-2)7-11(9)22-14/h3-7H,1-2H3,(H,16,17,19)
InChIKeyIHZSORAYIDIGEA-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.07
Rot. Bonds3

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

methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 25284532) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID25284532
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3ccnn3C)sc2c1
InChIInChI=1S/C14H12N4O3S/c1-18-10(5-6-15-18)12(19)17-14-16-9-4-3-8(13(20)21-2)7-11(9)22-14/h3-7H,1-2H3,(H,16,17,19)
InChIKeyIHZSORAYIDIGEA-UHFFFAOYSA-N
XLogP2.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 25284532) is methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3ccnn3C)sc2c1.
What is the InChIKey of methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is IHZSORAYIDIGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-18-10(5-6-15-18)12(19)17-14-16-9-4-3-8(13(20)21-2)7-11(9)22-14/h3-7H,1-2H3,(H,16,17,19).
What are the key properties of methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpyrazole-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 25284532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).