2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H12N2O4S2 — CID 66381237

IUPAC2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCSCc1ccc(C(=O)NCc2nc(C(=O)O)cs2)o1
InChIInChI=1S/C12H12N2O4S2/c1-19-5-7-2-3-9(18-7)11(15)13-4-10-14-8(6-20-10)12(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyKTVXVYXSOGHMKY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.23
Rot. Bonds6

About 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381237) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381237
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCSCc1ccc(C(=O)NCc2nc(C(=O)O)cs2)o1
InChIInChI=1S/C12H12N2O4S2/c1-19-5-7-2-3-9(18-7)11(15)13-4-10-14-8(6-20-10)12(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyKTVXVYXSOGHMKY-UHFFFAOYSA-N
XLogP2.23
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 74244576
2-methyl-5-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 61024579
2-[[(2-methylpyrazole-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379887
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(3-methylfuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379894
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[(4-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381291
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605644
5-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]furan-2-carboxamide
CID 30176535

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381237) is 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CSCc1ccc(C(=O)NCc2nc(C(=O)O)cs2)o1.
What is the InChIKey of 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KTVXVYXSOGHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-19-5-7-2-3-9(18-7)11(15)13-4-10-14-8(6-20-10)12(16)17/h2-3,6H,4-5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).