ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate

C31H28N4O3S2 — CID 90000127

About ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate (PubChem CID 90000127) has the molecular formula C31H28N4O3S2 and a molecular weight of 568.72 g/mol. Its IUPAC name is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 90000127
• Molecular Formula: C31H28N4O3S2
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.16
• IUPAC Name: ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCc1ccccc1
• InChI: InChI=1S/C31H28N4O3S2/c1-2-38-29(37)27-26(16-15-20-9-4-3-5-10-20)40-31(33-27)35-18-17-21-11-8-12-22(23(21)19-35)28(36)34-30-32-24-13-6-7-14-25(24)39-30/h3-14H,2,15-19H2,1H3,(H,32,34,36)
• InChIKey: PLRVKNMGGULFAM-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate (CID 90000127) is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCc1ccccc1.

What is the InChIKey of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?

The InChIKey is PLRVKNMGGULFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S2/c1-2-38-29(37)27-26(16-15-20-9-4-3-5-10-20)40-31(33-27)35-18-17-21-11-8-12-22(23(21)19-35)28(36)34-30-32-24-13-6-7-14-25(24)39-30/h3-14H,2,15-19H2,1H3,(H,32,34,36).

What are the key properties of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate?

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90000127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).