2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C34H21N5O6S3 — CID 126001227

About 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 126001227) has the molecular formula C34H21N5O6S3 and a molecular weight of 691.77 g/mol. Its IUPAC name is 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
• PubChem CID: 126001227
• Molecular Formula: C34H21N5O6S3
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.07
• IUPAC Name: 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1C
• InChI: InChI=1S/C34H21N5O6S3/c1-17-7-9-20(13-18(17)2)38-32(43)24(29(40)36-33(38)46)14-19-8-12-27(26(15-19)39(44)45)47-34-35-25-11-10-21(16-28(25)48-34)37-30(41)22-5-3-4-6-23(22)31(37)42/h3-16H,1-2H3,(H,36,40,46)/b24-14+
• InChIKey: ZVOJUSXTDIQXHX-ZVHZXABRSA-N
• XLogP: 6.60
• TPSA: 142.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 126001227) is 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)c7ccccc7C6=O)cc5s4)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1C.

What is the InChIKey of 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

The InChIKey is ZVOJUSXTDIQXHX-ZVHZXABRSA-N. The full InChI is InChI=1S/C34H21N5O6S3/c1-17-7-9-20(13-18(17)2)38-32(43)24(29(40)36-33(38)46)14-19-8-12-27(26(15-19)39(44)45)47-34-35-25-11-10-21(16-28(25)48-34)37-30(41)22-5-3-4-6-23(22)31(37)42/h3-16H,1-2H3,(H,36,40,46)/b24-14+.

What are the key properties of 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione?

2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 691.77 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 126001227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).