4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

C26H24N4O6S2 — CID 4177672

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4177672) has the molecular formula C26H24N4O6S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 4177672
• Molecular Formula: C26H24N4O6S2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.11
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C26H24N4O6S2/c1-36-15-14-29-23-11-8-21(30(32)33)16-24(23)37-26(29)27-25(31)19-6-9-22(10-7-19)38(34,35)28-13-12-18-4-2-3-5-20(18)17-28/h2-11,16H,12-15,17H2,1H3/b27-26-
• InChIKey: LJLWBVYLQPCLEO-RQZHXJHFSA-N
• XLogP: 3.75
• TPSA: 124.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 4177672) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is LJLWBVYLQPCLEO-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N4O6S2/c1-36-15-14-29-23-11-8-21(30(32)33)16-24(23)37-26(29)27-25(31)19-6-9-22(10-7-19)38(34,35)28-13-12-18-4-2-3-5-20(18)17-28/h2-11,16H,12-15,17H2,1H3/b27-26-.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 552.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4177672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).