[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C22H21ClN2O3S2 — CID 42112804

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 42112804) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 42112804
• Molecular Formula: C22H21ClN2O3S2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.07
• IUPAC Name: [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: Cc1cc(C)c(NC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)c(Cl)c1
• InChI: InChI=1S/C22H21ClN2O3S2/c1-13-8-14(2)21(19(23)9-13)25-20(26)10-28-22(27)16-4-6-18(7-5-16)30-12-17-11-29-15(3)24-17/h4-9,11H,10,12H2,1-3H3,(H,25,26)
• InChIKey: WBENZEOHOBMTHX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 42112804) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(SCc3csc(C)n3)cc2)c(Cl)c1.

What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The InChIKey is WBENZEOHOBMTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c1-13-8-14(2)21(19(23)9-13)25-20(26)10-28-22(27)16-4-6-18(7-5-16)30-12-17-11-29-15(3)24-17/h4-9,11H,10,12H2,1-3H3,(H,25,26).

What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 461.01 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 42112804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).