N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide

C15H13N3O2S2 — CID 70650675

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
SMILESCSc1ccc(CNC(=O)n2sc3ncccc3c2=O)cc1
InChIInChI=1S/C15H13N3O2S2/c1-21-11-6-4-10(5-7-11)9-17-15(20)18-14(19)12-3-2-8-16-13(12)22-18/h2-8H,9H2,1H3,(H,17,20)
InChIKeyUTWKAJYYNAGQDF-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.94
Rot. Bonds3

About N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide

N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide (PubChem CID 70650675) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
PubChem CID70650675
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
SMILESCSc1ccc(CNC(=O)n2sc3ncccc3c2=O)cc1
InChIInChI=1S/C15H13N3O2S2/c1-21-11-6-4-10(5-7-11)9-17-15(20)18-14(19)12-3-2-8-16-13(12)22-18/h2-8H,9H2,1H3,(H,17,20)
InChIKeyUTWKAJYYNAGQDF-UHFFFAOYSA-N
XLogP2.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide (CID 70650675) is N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide is CSc1ccc(CNC(=O)n2sc3ncccc3c2=O)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide?
The InChIKey is UTWKAJYYNAGQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-21-11-6-4-10(5-7-11)9-17-15(20)18-14(19)12-3-2-8-16-13(12)22-18/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide?
N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 70650675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).