2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid

C13H12N2O4S2 — CID 19066126

IUPAC2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
SMILESCc1nc(SCc2ncccc2C(=O)O)sc1CC(=O)O
InChIInChI=1S/C13H12N2O4S2/c1-7-10(5-11(16)17)21-13(15-7)20-6-9-8(12(18)19)3-2-4-14-9/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyLDMCTGNNYJOARV-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.46
Rot. Bonds6

About 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid

2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid (PubChem CID 19066126) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
PubChem CID19066126
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
SMILESCc1nc(SCc2ncccc2C(=O)O)sc1CC(=O)O
InChIInChI=1S/C13H12N2O4S2/c1-7-10(5-11(16)17)21-13(15-7)20-6-9-8(12(18)19)3-2-4-14-9/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyLDMCTGNNYJOARV-UHFFFAOYSA-N
XLogP2.46
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29269387
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid
CID 19066113
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43144077
2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 104791242
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29293504
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114084104

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid (CID 19066126) is 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid is Cc1nc(SCc2ncccc2C(=O)O)sc1CC(=O)O.
What is the InChIKey of 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid?
The InChIKey is LDMCTGNNYJOARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c1-7-10(5-11(16)17)21-13(15-7)20-6-9-8(12(18)19)3-2-4-14-9/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid?
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 19066126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).