methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate

C18H13BrN2O3S — CID 108798618

IUPACmethyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H13BrN2O3S/c1-24-17(23)14-5-3-2-4-13(14)16(22)21-18-20-15(10-25-18)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,21,22)
InChIKeyYJZUNCWOVDJSIC-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.61
Rot. Bonds4

About methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate

methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (PubChem CID 108798618) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
PubChem CID108798618
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Namemethyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H13BrN2O3S/c1-24-17(23)14-5-3-2-4-13(14)16(22)21-18-20-15(10-25-18)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,21,22)
InChIKeyYJZUNCWOVDJSIC-UHFFFAOYSA-N
XLogP4.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 26249519
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-hydroxynaphthalene-2-carboxamide
CID 23822903
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 16551700
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170
methyl 2-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoate
CID 108727336
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 868787
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1186581
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
methyl 4-[2-[(2,3-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]benzoate
CID 7532996
3-bromo-2-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 23854360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate (CID 108798618) is methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
The InChIKey is YJZUNCWOVDJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c1-24-17(23)14-5-3-2-4-13(14)16(22)21-18-20-15(10-25-18)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,20,21,22).
What are the key properties of methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate?
methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate has a molecular weight of 417.28 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 108798618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).