ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate

C22H25ClN2O2S — CID 10319780

IUPACethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCCCc1ccc2nc(NC(Cc3ccc(Cl)cc3)C(=O)OCC)sc2c1
InChIInChI=1S/C22H25ClN2O2S/c1-3-5-6-15-9-12-18-20(14-15)28-22(24-18)25-19(21(26)27-4-2)13-16-7-10-17(23)11-8-16/h7-12,14,19H,3-6,13H2,1-2H3,(H,24,25)
InChIKeyUAQYSXWPHVTAKC-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.88
Rot. Bonds9

About ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate

ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 10319780) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID10319780
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Nameethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCCCc1ccc2nc(NC(Cc3ccc(Cl)cc3)C(=O)OCC)sc2c1
InChIInChI=1S/C22H25ClN2O2S/c1-3-5-6-15-9-12-18-20(14-15)28-22(24-18)25-19(21(26)27-4-2)13-16-7-10-17(23)11-8-16/h7-12,14,19H,3-6,13H2,1-2H3,(H,24,25)
InChIKeyUAQYSXWPHVTAKC-UHFFFAOYSA-N
XLogP5.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate (CID 10319780) is ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate is CCCCc1ccc2nc(NC(Cc3ccc(Cl)cc3)C(=O)OCC)sc2c1.
What is the InChIKey of ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is UAQYSXWPHVTAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-3-5-6-15-9-12-18-20(14-15)28-22(24-18)25-19(21(26)27-4-2)13-16-7-10-17(23)11-8-16/h7-12,14,19H,3-6,13H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate?
ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 416.97 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 10319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).