2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H11N3O2S2 — CID 81054024

IUPAC2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(Sc2nc(C)c(C(=O)O)s2)c(C#N)c(C)n1
InChIInChI=1S/C13H11N3O2S2/c1-6-4-10(9(5-14)7(2)15-6)19-13-16-8(3)11(20-13)12(17)18/h4H,1-3H3,(H,17,18)
InChIKeySVGJRELVHBSQKC-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.18
Rot. Bonds3

About 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 81054024) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID81054024
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(Sc2nc(C)c(C(=O)O)s2)c(C#N)c(C)n1
InChIInChI=1S/C13H11N3O2S2/c1-6-4-10(9(5-14)7(2)15-6)19-13-16-8(3)11(20-13)12(17)18/h4H,1-3H3,(H,17,18)
InChIKeySVGJRELVHBSQKC-UHFFFAOYSA-N
XLogP3.18
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 81054024) is 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cc(Sc2nc(C)c(C(=O)O)s2)c(C#N)c(C)n1.
What is the InChIKey of 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SVGJRELVHBSQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-6-4-10(9(5-14)7(2)15-6)19-13-16-8(3)11(20-13)12(17)18/h4H,1-3H3,(H,17,18).
What are the key properties of 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81054024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).