5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C26H13N5O7S2 — CID 124531327

About 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124531327) has the molecular formula C26H13N5O7S2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531327
• Molecular Formula: C26H13N5O7S2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.03
• IUPAC Name: 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)c([N+](=O)[O-])c2)C(=O)N1
• InChI: InChI=1S/C26H13N5O7S2/c32-21-16(22(33)29-25(36)28-21)9-12-5-8-19(18(10-12)31(37)38)39-26-27-17-7-6-13(11-20(17)40-26)30-23(34)14-3-1-2-4-15(14)24(30)35/h1-11H,(H2,28,29,32,33,36)
• InChIKey: DSJRGTCQKVDASN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 168.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
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 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124531327) is 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)c([N+](=O)[O-])c2)C(=O)N1.

What is the InChIKey of 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is DSJRGTCQKVDASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N5O7S2/c32-21-16(22(33)29-25(36)28-21)9-12-5-8-19(18(10-12)31(37)38)39-26-27-17-7-6-13(11-20(17)40-26)30-23(34)14-3-1-2-4-15(14)24(30)35/h1-11H,(H2,28,29,32,33,36).

What are the key properties of 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?

5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 571.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).