[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C22H19Cl3N2O5S — CID 3220415

IUPAC[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOc1ccc(CCNC(=O)C(OC(=O)c2nsc(Cl)c2Cl)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19Cl3N2O5S/c1-30-15-8-3-12(11-16(15)31-2)9-10-26-21(28)19(13-4-6-14(23)7-5-13)32-22(29)18-17(24)20(25)33-27-18/h3-8,11,19H,9-10H2,1-2H3,(H,26,28)
InChIKeyXMXFJAFVBUHWFY-UHFFFAOYSA-N
MW529.83 g/mol
LogP5.38
Rot. Bonds9

About [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3220415) has the molecular formula C22H19Cl3N2O5S and a molecular weight of 529.83 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3220415
Molecular FormulaC22H19Cl3N2O5S
Molecular Weight529.83 g/mol
Exact Mass528.01
IUPAC Name[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOc1ccc(CCNC(=O)C(OC(=O)c2nsc(Cl)c2Cl)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H19Cl3N2O5S/c1-30-15-8-3-12(11-16(15)31-2)9-10-26-21(28)19(13-4-6-14(23)7-5-13)32-22(29)18-17(24)20(25)33-27-18/h3-8,11,19H,9-10H2,1-2H3,(H,26,28)
InChIKeyXMXFJAFVBUHWFY-UHFFFAOYSA-N
XLogP5.38
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.83
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
[1-(2-fluorophenyl)-2-oxo-2-(2-phenylethylamino)ethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220402
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
(2R)-2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 51532938
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
(2S)-2-(4-chlorophenyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 9482424
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2164093
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305
2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 1107035
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3220415) is [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is COc1ccc(CCNC(=O)C(OC(=O)c2nsc(Cl)c2Cl)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is XMXFJAFVBUHWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O5S/c1-30-15-8-3-12(11-16(15)31-2)9-10-26-21(28)19(13-4-6-14(23)7-5-13)32-22(29)18-17(24)20(25)33-27-18/h3-8,11,19H,9-10H2,1-2H3,(H,26,28).
What are the key properties of [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 529.83 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3220415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).