methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate

C21H18ClN3O4S — CID 20965753

IUPACmethyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H18ClN3O4S/c1-29-21(28)14-4-8-16(9-5-14)24-19(27)18(26)23-11-10-17-12-30-20(25-17)13-2-6-15(22)7-3-13/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyWPTBSJKFQHEHCG-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate (PubChem CID 20965753) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate
PubChem CID20965753
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Namemethyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H18ClN3O4S/c1-29-21(28)14-4-8-16(9-5-14)24-19(27)18(26)23-11-10-17-12-30-20(25-17)13-2-6-15(22)7-3-13/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyWPTBSJKFQHEHCG-UHFFFAOYSA-N
XLogP3.55
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-(4-methylphenyl)oxamide
CID 7216639
N'-(4-methylphenyl)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]oxamide
CID 7287534
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 20965754
1-(4-chlorophenyl)-3-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]urea
CID 110285049
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3,4-dimethoxybenzamide
CID 7216582
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-phenyloxamide
CID 7522158
N-[2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 110351882
3-chloro-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-methoxybenzamide
CID 35541475
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-propan-2-yloxybenzamide
CID 7216558
2-(4-chlorophenoxy)-N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 7518324
N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide
CID 26843117
N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 7518387

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate (CID 20965753) is methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
The InChIKey is WPTBSJKFQHEHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-29-21(28)14-4-8-16(9-5-14)24-19(27)18(26)23-11-10-17-12-30-20(25-17)13-2-6-15(22)7-3-13/h2-9,12H,10-11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate has a molecular weight of 443.91 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethylamino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 20965753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).