2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one

C32H29N2O2S2+ — CID 157057104

About 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one

2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one (PubChem CID 157057104) has the molecular formula C32H29N2O2S2+ and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one
• PubChem CID: 157057104
• Molecular Formula: C32H29N2O2S2+
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one
• SMILES: CC1(C)C(=CC2=C(S)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C32H28N2O2S2/c1-32(2)24-12-6-7-13-25(24)34(20-21-10-4-3-5-11-21)28(32)18-22-30(36)23(31(22)37)19-29-33(16-17-35)26-14-8-9-15-27(26)38-29/h3-15,18-19,35H,16-17,20H2,1-2H3/p+1
• InChIKey: QFLXHDKIEXPESJ-UHFFFAOYSA-O
• XLogP: 6.21
• TPSA: 44.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one?

The IUPAC name of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one (CID 157057104) is 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one.

What is the SMILES notation for 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one?

The canonical SMILES for 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one is CC1(C)C(=CC2=C(S)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(Cc2ccccc2)c2ccccc21.

What is the InChIKey of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one?

The InChIKey is QFLXHDKIEXPESJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28N2O2S2/c1-32(2)24-12-6-7-13-25(24)34(20-21-10-4-3-5-11-21)28(32)18-22-30(36)23(31(22)37)19-29-33(16-17-35)26-14-8-9-15-27(26)38-29/h3-15,18-19,35H,16-17,20H2,1-2H3/p+1.

What are the key properties of 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one?

2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one has a molecular weight of 537.73 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzyl-3,3-dimethylindol-2-ylidene)methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one is sourced from PubChem (CID 157057104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).