[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate

C21H19ClN2O3S — CID 123388088

IUPAC[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-2-3-20(26)27-17-10-4-14(5-11-17)12-19(25)24-21-23-18(13-28-21)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,24,25)
InChIKeyYTAGBYQSSFSPCJ-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.35
Rot. Bonds7

About [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate

[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate (PubChem CID 123388088) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate
PubChem CID123388088
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-2-3-20(26)27-17-10-4-14(5-11-17)12-19(25)24-21-23-18(13-28-21)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,24,25)
InChIKeyYTAGBYQSSFSPCJ-UHFFFAOYSA-N
XLogP5.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate?
The IUPAC name of [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate (CID 123388088) is [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate.
What is the SMILES notation for [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate?
The canonical SMILES for [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate is CCCC(=O)Oc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate?
The InChIKey is YTAGBYQSSFSPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-2-3-20(26)27-17-10-4-14(5-11-17)12-19(25)24-21-23-18(13-28-21)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,24,25).
What are the key properties of [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate?
[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate has a molecular weight of 414.91 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate is sourced from PubChem (CID 123388088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).