ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate

C23H24N4O4S2 — CID 86629926

IUPACethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cnc(NC(=O)N(Cc2ccccc2)c2cccc(NC(C)=O)c2)s1
InChIInChI=1S/C23H24N4O4S2/c1-3-31-20(29)15-32-21-13-24-22(33-21)26-23(30)27(14-17-8-5-4-6-9-17)19-11-7-10-18(12-19)25-16(2)28/h4-13H,3,14-15H2,1-2H3,(H,25,28)(H,24,26,30)
InChIKeyUTJSUJLPDXYEJD-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.00
Rot. Bonds9

About ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate

ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate (PubChem CID 86629926) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
PubChem CID86629926
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC Nameethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cnc(NC(=O)N(Cc2ccccc2)c2cccc(NC(C)=O)c2)s1
InChIInChI=1S/C23H24N4O4S2/c1-3-31-20(29)15-32-21-13-24-22(33-21)26-23(30)27(14-17-8-5-4-6-9-17)19-11-7-10-18(12-19)25-16(2)28/h4-13H,3,14-15H2,1-2H3,(H,25,28)(H,24,26,30)
InChIKeyUTJSUJLPDXYEJD-UHFFFAOYSA-N
XLogP5.00
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate (CID 86629926) is ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate is CCOC(=O)CSc1cnc(NC(=O)N(Cc2ccccc2)c2cccc(NC(C)=O)c2)s1.
What is the InChIKey of ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The InChIKey is UTJSUJLPDXYEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-3-31-20(29)15-32-21-13-24-22(33-21)26-23(30)27(14-17-8-5-4-6-9-17)19-11-7-10-18(12-19)25-16(2)28/h4-13H,3,14-15H2,1-2H3,(H,25,28)(H,24,26,30).
What are the key properties of ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate has a molecular weight of 484.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(3-acetamidophenyl)-benzylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 86629926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).