methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate

C15H16N2O3S — CID 171791978

IUPACmethyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2cscn2)cc1C
InChIInChI=1S/C15H16N2O3S/c1-9-6-11(4-5-12(9)15(19)20-3)10(2)17-14(18)13-7-21-8-16-13/h4-8,10H,1-3H3,(H,17,18)
InChIKeyLOKULWYATFQBFV-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate

methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate (PubChem CID 171791978) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate
PubChem CID171791978
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2cscn2)cc1C
InChIInChI=1S/C15H16N2O3S/c1-9-6-11(4-5-12(9)15(19)20-3)10(2)17-14(18)13-7-21-8-16-13/h4-8,10H,1-3H3,(H,17,18)
InChIKeyLOKULWYATFQBFV-UHFFFAOYSA-N
XLogP2.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 63047659
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 63048536
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
methyl 4-[1-(iodoamino)ethyl]-2-methylbenzoate
CID 88925202
methyl 2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 110471808
N-(1-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 63037033
N-[1-(5-methylfuran-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 63049931
N-[1-(2,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 63047661
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
CID 63047498
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 63049969
N-(1-methoxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 63038066

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate?
The IUPAC name of methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate (CID 171791978) is methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2cscn2)cc1C.
What is the InChIKey of methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate?
The InChIKey is LOKULWYATFQBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-6-11(4-5-12(9)15(19)20-3)10(2)17-14(18)13-7-21-8-16-13/h4-8,10H,1-3H3,(H,17,18).
What are the key properties of methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate?
methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[1-(1,3-thiazole-4-carbonylamino)ethyl]benzoate is sourced from PubChem (CID 171791978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).