ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C27H23Cl2N3O5S2 — CID 43941629

About ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941629) has the molecular formula C27H23Cl2N3O5S2 and a molecular weight of 604.54 g/mol. Its IUPAC name is ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941629
• Molecular Formula: C27H23Cl2N3O5S2
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.05
• IUPAC Name: ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C27H23Cl2N3O5S2/c1-2-37-24(33)16-32-25-22(29)13-20(28)14-23(25)38-27(32)30-26(34)18-7-9-21(10-8-18)39(35,36)31-12-11-17-5-3-4-6-19(17)15-31/h3-10,13-14H,2,11-12,15-16H2,1H3/b30-27-
• InChIKey: ATTMSJPJTMNYAO-IKPAITLHSA-N
• XLogP: 5.06
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941629) is ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ATTMSJPJTMNYAO-IKPAITLHSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S2/c1-2-37-24(33)16-32-25-22(29)13-20(28)14-23(25)38-27(32)30-26(34)18-7-9-21(10-8-18)39(35,36)31-12-11-17-5-3-4-6-19(17)15-31/h3-10,13-14H,2,11-12,15-16H2,1H3/b30-27-.

What are the key properties of ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 604.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).