N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide

C32H32N4O4S3 — CID 22886550

About N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide

N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide (PubChem CID 22886550) has the molecular formula C32H32N4O4S3 and a molecular weight of 632.83 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide
• PubChem CID: 22886550
• Molecular Formula: C32H32N4O4S3
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.16
• IUPAC Name: N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide
• SMILES: CCN1C(=O)/C(=C\C=C2\Sc3ccc(-c4ccccc4)cc3N2CCCC(=O)NS(=O)(=O)c2ccccc2)N(CC)C1=S
• InChI: InChI=1S/C32H32N4O4S3/c1-3-34-26(31(38)35(4-2)32(34)41)18-20-30-36(21-11-16-29(37)33-43(39,40)25-14-9-6-10-15-25)27-22-24(17-19-28(27)42-30)23-12-7-5-8-13-23/h5-10,12-15,17-20,22H,3-4,11,16,21H2,1-2H3,(H,33,37)/b26-18+,30-20+
• InChIKey: BSLWSGQIUOZRJF-SCJOFHRNSA-N
• XLogP: 5.75
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide?

The IUPAC name of N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide (CID 22886550) is N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide.

What is the SMILES notation for N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide?

The canonical SMILES for N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide is CCN1C(=O)/C(=C\C=C2\Sc3ccc(-c4ccccc4)cc3N2CCCC(=O)NS(=O)(=O)c2ccccc2)N(CC)C1=S.

What is the InChIKey of N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide?

The InChIKey is BSLWSGQIUOZRJF-SCJOFHRNSA-N. The full InChI is InChI=1S/C32H32N4O4S3/c1-3-34-26(31(38)35(4-2)32(34)41)18-20-30-36(21-11-16-29(37)33-43(39,40)25-14-9-6-10-15-25)27-22-24(17-19-28(27)42-30)23-12-7-5-8-13-23/h5-10,12-15,17-20,22H,3-4,11,16,21H2,1-2H3,(H,33,37)/b26-18+,30-20+.

What are the key properties of N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide?

N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide has a molecular weight of 632.83 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-4-[(2E)-2-[(2E)-2-(1,3-diethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]butanamide is sourced from PubChem (CID 22886550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).