4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C32H21N5O6S2 — CID 126000468

About 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 126000468) has the molecular formula C32H21N5O6S2 and a molecular weight of 635.68 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 126000468
• Molecular Formula: C32H21N5O6S2
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.09
• IUPAC Name: 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc3nc(Sc4ccc(/C=C5\C(=O)NC(=O)N(c6ccccc6)C5=O)cc4[N+](=O)[O-])sc3c2)cc1
• InChI: InChI=1S/C32H21N5O6S2/c1-18-7-10-20(11-8-18)28(38)33-21-12-13-24-27(17-21)45-32(34-24)44-26-14-9-19(16-25(26)37(42)43)15-23-29(39)35-31(41)36(30(23)40)22-5-3-2-4-6-22/h2-17H,1H3,(H,33,38)(H,35,39,41)/b23-15+
• InChIKey: XFBRLFNASBSACQ-HZHRSRAPSA-N
• XLogP: 6.58
• TPSA: 151.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 126000468) is 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(C(=O)Nc2ccc3nc(Sc4ccc(/C=C5\C(=O)NC(=O)N(c6ccccc6)C5=O)cc4[N+](=O)[O-])sc3c2)cc1.

What is the InChIKey of 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is XFBRLFNASBSACQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C32H21N5O6S2/c1-18-7-10-20(11-8-18)28(38)33-21-12-13-24-27(17-21)45-32(34-24)44-26-14-9-19(16-25(26)37(42)43)15-23-29(39)35-31(41)36(30(23)40)22-5-3-2-4-6-22/h2-17H,1H3,(H,33,38)(H,35,39,41)/b23-15+.

What are the key properties of 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 635.68 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[2-nitro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 126000468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).