2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid

C15H16N2O3S2 — CID 119182649

IUPAC2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N(C)Cc1cscn1)C(=O)O
InChIInChI=1S/C15H16N2O3S2/c1-10(15(19)20)22-13-6-4-3-5-12(13)14(18)17(2)7-11-8-21-9-16-11/h3-6,8-10H,7H2,1-2H3,(H,19,20)
InChIKeyQCZUPLRXKYOQKR-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.98
Rot. Bonds6

About 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119182649) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119182649
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)N(C)Cc1cscn1)C(=O)O
InChIInChI=1S/C15H16N2O3S2/c1-10(15(19)20)22-13-6-4-3-5-12(13)14(18)17(2)7-11-8-21-9-16-11/h3-6,8-10H,7H2,1-2H3,(H,19,20)
InChIKeyQCZUPLRXKYOQKR-UHFFFAOYSA-N
XLogP2.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 54990504
2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119954391
2-methyl-3-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669220
N-methyl-N-(naphthalen-2-ylmethyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36717274
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
CID 115923742
N-[(3-chlorophenyl)methyl]-N-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36705049
4-fluoro-2-hydroxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 103829866
2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185968
N-methyl-2-(propylamino)-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
CID 62179926
2-bromo-N-methyl-N-(1,3-thiazol-4-ylmethyl)furan-3-carboxamide
CID 106853803
5-(2-fluorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H-pyrazole-4-carboxamide
CID 75378483
2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 55011796

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid (CID 119182649) is 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)N(C)Cc1cscn1)C(=O)O.
What is the InChIKey of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is QCZUPLRXKYOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-10(15(19)20)22-13-6-4-3-5-12(13)14(18)17(2)7-11-8-21-9-16-11/h3-6,8-10H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 336.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119182649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).