1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide

C14H14N4OS2 — CID 42138530

IUPAC1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)n1
InChIInChI=1S/C14H14N4OS2/c1-3-18-7-6-11(17-18)13(19)15-9-4-5-10-12(8-9)21-14(16-10)20-2/h4-8H,3H2,1-2H3,(H,15,19)
InChIKeyMJCSKAQTIJYWFW-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.49
Rot. Bonds4

About 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide

1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide (PubChem CID 42138530) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide
PubChem CID42138530
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)n1
InChIInChI=1S/C14H14N4OS2/c1-3-18-7-6-11(17-18)13(19)15-9-4-5-10-12(8-9)21-14(16-10)20-2/h4-8H,3H2,1-2H3,(H,15,19)
InChIKeyMJCSKAQTIJYWFW-UHFFFAOYSA-N
XLogP3.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide (CID 42138530) is 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)n1.
What is the InChIKey of 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide?
The InChIKey is MJCSKAQTIJYWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-3-18-7-6-11(17-18)13(19)15-9-4-5-10-12(8-9)21-14(16-10)20-2/h4-8H,3H2,1-2H3,(H,15,19).
What are the key properties of 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide?
1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide has a molecular weight of 318.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 42138530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).