6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide

C31H28BrN3O2S — CID 3964221

About 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide

6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide (PubChem CID 3964221) has the molecular formula C31H28BrN3O2S and a molecular weight of 586.56 g/mol. Its IUPAC name is 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide
• PubChem CID: 3964221
• Molecular Formula: C31H28BrN3O2S
• Molecular Weight: 586.56 g/mol
• Exact Mass: 585.11
• IUPAC Name: 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide
• SMILES: CCc1sc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cccc(C)c2C)nc1-c1cc(C)ccc1C
• InChI: InChI=1S/C31H28BrN3O2S/c1-6-27-28(23-14-17(2)10-11-19(23)4)34-31(38-27)35-29(36)24-16-21-15-22(32)12-13-26(21)37-30(24)33-25-9-7-8-18(3)20(25)5/h7-16H,6H2,1-5H3,(H,34,35,36)/b33-30-
• InChIKey: UEEABLWCJNYWEO-MEIHLTSWSA-N
• XLogP: 8.60
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide?

The IUPAC name of 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide (CID 3964221) is 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide.

What is the SMILES notation for 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide?

The canonical SMILES for 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide is CCc1sc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2cccc(C)c2C)nc1-c1cc(C)ccc1C.

What is the InChIKey of 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide?

The InChIKey is UEEABLWCJNYWEO-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H28BrN3O2S/c1-6-27-28(23-14-17(2)10-11-19(23)4)34-31(38-27)35-29(36)24-16-21-15-22(32)12-13-26(21)37-30(24)33-25-9-7-8-18(3)20(25)5/h7-16H,6H2,1-5H3,(H,34,35,36)/b33-30-.

What are the key properties of 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide?

6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[4-(2,5-dimethylphenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(2,3-dimethylphenyl)iminochromene-3-carboxamide is sourced from PubChem (CID 3964221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).