2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione

C36H32N3O6S+ — CID 153467553

About 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 153467553) has the molecular formula C36H32N3O6S+ and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione
• PubChem CID: 153467553
• Molecular Formula: C36H32N3O6S+
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione
• SMILES: CC1(C)/C(=C\C2=C(SCN3C(=O)c4ccccc4C3=O)/C(=C/c3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21
• InChI: InChI=1S/C36H32N3O6S/c1-36(2)26-11-5-6-12-27(26)37(15-17-40)30(36)19-24-32(42)25(20-31-38(16-18-41)28-13-7-8-14-29(28)45-31)33(24)46-21-39-34(43)22-9-3-4-10-23(22)35(39)44/h3-14,19-20,40-41H,15-18,21H2,1-2H3/q+1
• InChIKey: WJSNDNHQHZVWGZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 115.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione (CID 153467553) is 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione is CC1(C)/C(=C\C2=C(SCN3C(=O)c4ccccc4C3=O)/C(=C/c3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.

What is the InChIKey of 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione?

The InChIKey is WJSNDNHQHZVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N3O6S/c1-36(2)26-11-5-6-12-27(26)37(15-17-40)30(36)19-24-32(42)25(20-31-38(16-18-41)28-13-7-8-14-29(28)45-31)33(24)46-21-39-34(43)22-9-3-4-10-23(22)35(39)44/h3-14,19-20,40-41H,15-18,21H2,1-2H3/q+1.

What are the key properties of 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione?

2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 634.73 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E)-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[(E)-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 153467553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).