N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C28H29N3O4S2 — CID 121045488

About N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045488) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121045488
• Molecular Formula: C28H29N3O4S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(CCCC)ccc21
• InChI: InChI=1S/C28H29N3O4S2/c1-4-6-7-20-8-17-25-26(19-20)36-28(31(25)18-5-2)29-27(32)21-9-11-22(12-10-21)30-37(33,34)24-15-13-23(35-3)14-16-24/h5,8-17,19,30H,2,4,6-7,18H2,1,3H3/b29-28-
• InChIKey: WNWXFVTXHLVHML-ZIADKAODSA-N
• XLogP: 5.78
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045488) is N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2cc(CCCC)ccc21.

What is the InChIKey of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is WNWXFVTXHLVHML-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-4-6-7-20-8-17-25-26(19-20)36-28(31(25)18-5-2)29-27(32)21-9-11-22(12-10-21)30-37(33,34)24-15-13-23(35-3)14-16-24/h5,8-17,19,30H,2,4,6-7,18H2,1,3H3/b29-28-.

What are the key properties of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 535.69 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).