ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate

C20H17ClN4O4S — CID 16948832

IUPACethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-2-29-18(27)12-6-8-14(9-7-12)22-17(26)16-11-30-20(24-16)25-19(28)23-15-5-3-4-13(21)10-15/h3-11H,2H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyWUFFBYINXHRAGA-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.87
Rot. Bonds6

About ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate

ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 16948832) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID16948832
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Nameethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-2-29-18(27)12-6-8-14(9-7-12)22-17(26)16-11-30-20(24-16)25-19(28)23-15-5-3-4-13(21)10-15/h3-11H,2H2,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyWUFFBYINXHRAGA-UHFFFAOYSA-N
XLogP4.87
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 27454070
2-[(3-chlorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16948825
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697628
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
CID 23613697
N-(3-chloro-2-methylphenyl)-2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948852
2-[(3-chlorophenyl)carbamoylamino]-N-naphthalen-1-yl-1,3-thiazole-4-carboxamide
CID 16948837
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550864
N-(5-acetamido-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948902
2-ethoxyethyl 4-[(3-chlorophenyl)carbamoylamino]benzoate
CID 19171666
2-[(4-chlorophenyl)carbamoylamino]-N-(3-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 16948727
N-(4-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948502
N-(4-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 16948832) is ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is WUFFBYINXHRAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-2-29-18(27)12-6-8-14(9-7-12)22-17(26)16-11-30-20(24-16)25-19(28)23-15-5-3-4-13(21)10-15/h3-11H,2H2,1H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate?
ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 444.90 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 16948832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).