methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate

C13H12N4O2S — CID 66768338

IUPACmethyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3c(N)n[nH]c3C)sc12
InChIInChI=1S/C13H12N4O2S/c1-6-9(11(14)17-16-6)12-15-8-5-3-4-7(10(8)20-12)13(18)19-2/h3-5H,1-2H3,(H3,14,16,17)
InChIKeyIKOJEQSDJHXFQW-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.36
Rot. Bonds2

About methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate

methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate (PubChem CID 66768338) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate
PubChem CID66768338
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3c(N)n[nH]c3C)sc12
InChIInChI=1S/C13H12N4O2S/c1-6-9(11(14)17-16-6)12-15-8-5-3-4-7(10(8)20-12)13(18)19-2/h3-5H,1-2H3,(H3,14,16,17)
InChIKeyIKOJEQSDJHXFQW-UHFFFAOYSA-N
XLogP2.36
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate?
The IUPAC name of methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate (CID 66768338) is methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate is COC(=O)c1cccc2nc(-c3c(N)n[nH]c3C)sc12.
What is the InChIKey of methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate?
The InChIKey is IKOJEQSDJHXFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-6-9(11(14)17-16-6)12-15-8-5-3-4-7(10(8)20-12)13(18)19-2/h3-5H,1-2H3,(H3,14,16,17).
What are the key properties of methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate?
methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 66768338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).