methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C28H25N3O5S2 — CID 3459556

About methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3459556) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3459556
• Molecular Formula: C28H25N3O5S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.12
• IUPAC Name: methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C28H25N3O5S2/c1-3-16-30-24-15-12-21(27(33)36-2)18-25(24)37-28(30)29-26(32)20-10-13-22(14-11-20)38(34,35)31-17-6-8-19-7-4-5-9-23(19)31/h3-5,7,9-15,18H,1,6,8,16-17H2,2H3/b29-28+
• InChIKey: BIXNYYGLUUMODW-ZQHSETAFSA-N
• XLogP: 4.56
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 3459556) is methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is BIXNYYGLUUMODW-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H25N3O5S2/c1-3-16-30-24-15-12-21(27(33)36-2)18-25(24)37-28(30)29-26(32)20-10-13-22(14-11-20)38(34,35)31-17-6-8-19-7-4-5-9-23(19)31/h3-5,7,9-15,18H,1,6,8,16-17H2,2H3/b29-28+.

What are the key properties of methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3459556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).