ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C26H29N3O5S2 — CID 4995042

About ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4995042) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4995042
• Molecular Formula: C26H29N3O5S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C26H29N3O5S2/c1-3-15-29-22-14-11-20(25(31)34-4-2)18-23(22)35-26(29)27-24(30)19-9-12-21(13-10-19)36(32,33)28-16-7-5-6-8-17-28/h3,9-14,18H,1,4-8,15-17H2,2H3/b27-26-
• InChIKey: MMPMDAUSTFYTRY-RQZHXJHFSA-N
• XLogP: 4.37
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.37
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 ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4995042) is ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is MMPMDAUSTFYTRY-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-3-15-29-22-14-11-20(25(31)34-4-2)18-23(22)35-26(29)27-24(30)19-9-12-21(13-10-19)36(32,33)28-16-7-5-6-8-17-28/h3,9-14,18H,1,4-8,15-17H2,2H3/b27-26-.

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

ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4995042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).