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

C21H23ClN2O2S — CID 10046718

IUPACethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)Nc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C21H23ClN2O2S/c1-4-26-20(25)18(11-14-5-8-16(22)9-6-14)24-21-23-17-10-7-15(13(2)3)12-19(17)27-21/h5-10,12-13,18H,4,11H2,1-3H3,(H,23,24)
InChIKeySUOPRLKGYNHYSE-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.66
Rot. Bonds7

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

ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 10046718) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID10046718
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)Nc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C21H23ClN2O2S/c1-4-26-20(25)18(11-14-5-8-16(22)9-6-14)24-21-23-17-10-7-15(13(2)3)12-19(17)27-21/h5-10,12-13,18H,4,11H2,1-3H3,(H,23,24)
InChIKeySUOPRLKGYNHYSE-UHFFFAOYSA-N
XLogP5.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
CID 10019289
Ethyl 2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoate
CID 10087769
Ethyl 2-[1,3-benzothiazol-2-yl(methyl)amino]-3-phenylpropanoate
CID 9997373
Ethyl 2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-3-(4-chlorophenyl)propanoate
CID 10319780
N-2-Benzothiazolyl-4-chlorophenylalanine ethyl ester
CID 10361199
Ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate
CID 10363895
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-phenylbutanoate
CID 10382631
Ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-fluorophenyl)propanoate
CID 10382886
Ethyl 3-(4-chlorophenyl)-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 10385756
Ethyl 2-[(5-ethyl-1,3-benzothiazol-2-yl)amino]-3-phenylpropanoate
CID 44384430
Ethyl 2-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-3-phenylpropanoate
CID 44384494
N-[2-(4-Chlorophenyl)ethyl]-2-(morpholin-4-YL)-1,3-benzothiazole-6-carboxamide
CID 20889730

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate (CID 10046718) is ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)Nc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is SUOPRLKGYNHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-4-26-20(25)18(11-14-5-8-16(22)9-6-14)24-21-23-17-10-7-15(13(2)3)12-19(17)27-21/h5-10,12-13,18H,4,11H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 402.95 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 10046718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).