N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide

C25H24N4O4S2 — CID 3334012

About N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 3334012) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide
• PubChem CID: 3334012
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC=C)CC=C)cc2)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C25H24N4O4S2/c1-5-14-28(15-6-2)35(32,33)21-11-8-19(9-12-21)24(31)27-25-29(16-7-3)22-13-10-20(26-18(4)30)17-23(22)34-25/h3,5-6,8-13,17H,1-2,14-16H2,4H3,(H,26,30)/b27-25-
• InChIKey: VYOCOCZSFXABKU-RFBIWTDZSA-N
• XLogP: 3.40
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide?

The IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide (CID 3334012) is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide.

What is the SMILES notation for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide?

The canonical SMILES for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC=C)CC=C)cc2)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide?

The InChIKey is VYOCOCZSFXABKU-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-5-14-28(15-6-2)35(32,33)21-11-8-19(9-12-21)24(31)27-25-29(16-7-3)22-13-10-20(26-18(4)30)17-23(22)34-25/h3,5-6,8-13,17H,1-2,14-16H2,4H3,(H,26,30)/b27-25-.

What are the key properties of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide?

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 508.63 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[bis(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 3334012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).