2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

C12H11N3O3S2 — CID 26435129

IUPAC2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1nc(CSc2ncccc2C(=O)O)cs1
InChIInChI=1S/C12H11N3O3S2/c1-7(16)14-12-15-8(6-20-12)5-19-10-9(11(17)18)3-2-4-13-10/h2-4,6H,5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyUOANXFZREJLOHJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.49
Rot. Bonds5

About 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 26435129) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID26435129
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1nc(CSc2ncccc2C(=O)O)cs1
InChIInChI=1S/C12H11N3O3S2/c1-7(16)14-12-15-8(6-20-12)5-19-10-9(11(17)18)3-2-4-13-10/h2-4,6H,5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyUOANXFZREJLOHJ-UHFFFAOYSA-N
XLogP2.49
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 29437348
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29329502
2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 63992161
N-[4-[(5-phenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 51096550
4-[(3-amino-2-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319881
2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107041002
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 63744676
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyridine-3-carboxylic acid
CID 112587932
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 26435129) is 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is CC(=O)Nc1nc(CSc2ncccc2C(=O)O)cs1.
What is the InChIKey of 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UOANXFZREJLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-7(16)14-12-15-8(6-20-12)5-19-10-9(11(17)18)3-2-4-13-10/h2-4,6H,5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 26435129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).