N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide

C24H28N4O4S — CID 135957759

About N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 135957759) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 135957759
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
• SMILES: CCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(NC(=O)C2CC2)cc1
• InChI: InChI=1S/C24H28N4O4S/c1-3-15(2)21(27-22-19-6-4-5-7-20(19)33(31,32)28-22)24(30)25-14-16-8-12-18(13-9-16)26-23(29)17-10-11-17/h4-9,12-13,15,17,21H,3,10-11,14H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)
• InChIKey: VHIZZLGUEFBXCB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 116.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 135957759) is N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide is CCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(NC(=O)C2CC2)cc1.

What is the InChIKey of N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?

The InChIKey is VHIZZLGUEFBXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-3-15(2)21(27-22-19-6-4-5-7-20(19)33(31,32)28-22)24(30)25-14-16-8-12-18(13-9-16)26-23(29)17-10-11-17/h4-9,12-13,15,17,21H,3,10-11,14H2,1-2H3,(H,25,30)(H,26,29)(H,27,28).

What are the key properties of N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?

N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 135957759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).