2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H11N3O3S2 — CID 29269387

IUPAC2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ncccc2C(N)=O)sc1CC(=O)O
InChIInChI=1S/C12H11N3O3S2/c1-6-8(5-9(16)17)19-12(15-6)20-11-7(10(13)18)3-2-4-14-11/h2-4H,5H2,1H3,(H2,13,18)(H,16,17)
InChIKeyZGGABFMAHKNISF-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.72
Rot. Bonds5

About 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 29269387) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID29269387
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2ncccc2C(N)=O)sc1CC(=O)O
InChIInChI=1S/C12H11N3O3S2/c1-6-8(5-9(16)17)19-12(15-6)20-11-7(10(13)18)3-2-4-14-11/h2-4H,5H2,1H3,(H2,13,18)(H,16,17)
InChIKeyZGGABFMAHKNISF-UHFFFAOYSA-N
XLogP1.72
TPSA106.17 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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid
CID 19066113
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62939638
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114474931
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]acetic acid
CID 24707226
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 28600842
2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 66355067
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 140674326
ethyl 2-[2-[3-(2-ethoxy-2-oxoethyl)quinoxalin-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetate
CID 19066100
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 29269387) is 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2ncccc2C(N)=O)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZGGABFMAHKNISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-6-8(5-9(16)17)19-12(15-6)20-11-7(10(13)18)3-2-4-14-11/h2-4H,5H2,1H3,(H2,13,18)(H,16,17).
What are the key properties of 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 309.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 29269387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).