[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

C33H28ClN3O3S — CID 2463752

IUPAC[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)c1C
InChIInChI=1S/C33H28ClN3O3S/c1-22-9-8-14-28(23(22)2)35-29-13-7-6-12-27(29)32(39)40-20-31(38)37(19-24-10-4-3-5-11-24)33-36-30(21-41-33)25-15-17-26(34)18-16-25/h3-18,21,35H,19-20H2,1-2H3
InChIKeyCFXMVTOWKPUTMX-UHFFFAOYSA-N
MW582.13 g/mol
LogP8.21
Rot. Bonds9

About [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 2463752) has the molecular formula C33H28ClN3O3S and a molecular weight of 582.13 g/mol. Its IUPAC name is [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID2463752
Molecular FormulaC33H28ClN3O3S
Molecular Weight582.13 g/mol
Exact Mass581.15
IUPAC Name[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)c1C
InChIInChI=1S/C33H28ClN3O3S/c1-22-9-8-14-28(23(22)2)35-29-13-7-6-12-27(29)32(39)40-20-31(38)37(19-24-10-4-3-5-11-24)33-36-30(21-41-33)25-15-17-26(34)18-16-25/h3-18,21,35H,19-20H2,1-2H3
InChIKeyCFXMVTOWKPUTMX-UHFFFAOYSA-N
XLogP8.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.13
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 2463752) is [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)c1C.
What is the InChIKey of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is CFXMVTOWKPUTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O3S/c1-22-9-8-14-28(23(22)2)35-29-13-7-6-12-27(29)32(39)40-20-31(38)37(19-24-10-4-3-5-11-24)33-36-30(21-41-33)25-15-17-26(34)18-16-25/h3-18,21,35H,19-20H2,1-2H3.
What are the key properties of [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 582.13 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 2463752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).