dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate

C27H24N2O4S — CID 168648812

About dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648812) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
• PubChem CID: 168648812
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccc(C)c(C)c4)cs3)c2)C=CC=C1
• InChI: InChI=1S/C27H24N2O4S/c1-17-11-12-19(14-18(17)2)23-16-34-25(28-23)20-8-7-9-21(15-20)29-13-6-5-10-22(26(30)32-3)24(29)27(31)33-4/h5-16H,1-4H3
• InChIKey: YONYDBZUZCPUIL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate (CID 168648812) is dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc(-c4ccc(C)c(C)c4)cs3)c2)C=CC=C1.

What is the InChIKey of dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?

The InChIKey is YONYDBZUZCPUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-17-11-12-19(14-18(17)2)23-16-34-25(28-23)20-8-7-9-21(15-20)29-13-6-5-10-22(26(30)32-3)24(29)27(31)33-4/h5-16H,1-4H3.

What are the key properties of dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate?

dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 472.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).