ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate

C22H21ClN4O4S — CID 27454070

IUPACethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H21ClN4O4S/c1-2-31-20(29)14-6-8-16(9-7-14)24-19(28)11-10-18-13-32-22(26-18)27-21(30)25-17-5-3-4-15(23)12-17/h3-9,12-13H,2,10-11H2,1H3,(H,24,28)(H2,25,26,27,30)
InChIKeyOWHNRIBSBKKYMN-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.19
Rot. Bonds8

About ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate

ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate (PubChem CID 27454070) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
PubChem CID27454070
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Nameethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C22H21ClN4O4S/c1-2-31-20(29)14-6-8-16(9-7-14)24-19(28)11-10-18-13-32-22(26-18)27-21(30)25-17-5-3-4-15(23)12-17/h3-9,12-13H,2,10-11H2,1H3,(H,24,28)(H2,25,26,27,30)
InChIKeyOWHNRIBSBKKYMN-UHFFFAOYSA-N
XLogP5.19
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 16948832
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(3-methylphenyl)propanamide
CID 27454022
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 27377304
N-(3-chloro-4-fluorophenyl)-3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27454084
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)propanamide
CID 27453922
N-(3-bromophenyl)-3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27454039
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 26841689
ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 41211886
N-(3-methoxyphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453418
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27453913
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 27377318
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)propanamide
CID 27454132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate (CID 27454070) is ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
The InChIKey is OWHNRIBSBKKYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-2-31-20(29)14-6-8-16(9-7-14)24-19(28)11-10-18-13-32-22(26-18)27-21(30)25-17-5-3-4-15(23)12-17/h3-9,12-13H,2,10-11H2,1H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate?
ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate has a molecular weight of 472.95 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 27454070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).