methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate

C19H16N2O3S — CID 55386593

IUPACmethyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)15-9-7-13(8-10-15)11-20-17(22)16-12-25-18(21-16)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22)
InChIKeyLHFAFODEPODUGR-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate

methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate (PubChem CID 55386593) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
PubChem CID55386593
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)15-9-7-13(8-10-15)11-20-17(22)16-12-25-18(21-16)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22)
InChIKeyLHFAFODEPODUGR-UHFFFAOYSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoate
CID 38021103
N-[[4-(ethoxymethyl)phenyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 46598097
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
N-[[2-(hydroxymethyl)phenyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 110902537
methyl 2-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl]benzoate
CID 108739699
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
methyl 4-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 18192876
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088
N-benzyl-2-(5-methylthiophen-2-yl)-1,3-thiazole-4-carboxamide
CID 53037018
N-[2-[(3-methoxybenzoyl)amino]ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 86921294
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate (CID 55386593) is methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate?
The InChIKey is LHFAFODEPODUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-19(23)15-9-7-13(8-10-15)11-20-17(22)16-12-25-18(21-16)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate?
methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 55386593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).