[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C27H22N4O3S — CID 23859857

About [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23859857) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• PubChem CID: 23859857
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
• SMILES: Cc1nc(-c2ccc(C(=O)OCC(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[nH]c1C
• InChI: InChI=1S/C27H22N4O3S/c1-16-17(2)29-25(28-16)19-8-10-20(11-9-19)26(33)34-14-24(32)31-27-30-23(15-35-27)22-12-7-18-5-3-4-6-21(18)13-22/h3-13,15H,14H2,1-2H3,(H,28,29)(H,30,31,32)
• InChIKey: HDLWNFUQSYUZID-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The IUPAC name of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23859857) is [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

What is the SMILES notation for [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The canonical SMILES for [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is Cc1nc(-c2ccc(C(=O)OCC(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)[nH]c1C.

What is the InChIKey of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

The InChIKey is HDLWNFUQSYUZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-16-17(2)29-25(28-16)19-8-10-20(11-9-19)26(33)34-14-24(32)31-27-30-23(15-35-27)22-12-7-18-5-3-4-6-21(18)13-22/h3-13,15H,14H2,1-2H3,(H,28,29)(H,30,31,32).

What are the key properties of [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?

[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 482.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23859857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).