2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione

C36H31N2O4S3+ — CID 101175197

About 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione

2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione (PubChem CID 101175197) has the molecular formula C36H31N2O4S3+ and a molecular weight of 651.86 g/mol. Its IUPAC name is 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
• PubChem CID: 101175197
• Molecular Formula: C36H31N2O4S3+
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.14
• IUPAC Name: 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
• SMILES: CCCCN1C(=CC2=C(O)C(=c3ccc(=c4c(=O)c(=Cc5sc6ccccc6[n+]5CCCC)c4=O)s3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C36H30N2O4S3/c1-3-5-17-37-23-11-7-9-13-25(23)44-29(37)19-21-33(39)31(34(21)40)27-15-16-28(43-27)32-35(41)22(36(32)42)20-30-38(18-6-4-2)24-12-8-10-14-26(24)45-30/h7-16,19-20H,3-6,17-18H2,1-2H3/p+1/b21-19-,30-20?,31-27-
• InChIKey: GXZOTPSTYFWHQB-PKIPCUNOSA-O
• XLogP: 5.56
• TPSA: 78.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

The IUPAC name of 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione (CID 101175197) is 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione.

What is the SMILES notation for 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

The canonical SMILES for 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione is CCCCN1C(=CC2=C(O)C(=c3ccc(=c4c(=O)c(=Cc5sc6ccccc6[n+]5CCCC)c4=O)s3)C2=O)Sc2ccccc21.

What is the InChIKey of 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

The InChIKey is GXZOTPSTYFWHQB-PKIPCUNOSA-O. The full InChI is InChI=1S/C36H30N2O4S3/c1-3-5-17-37-23-11-7-9-13-25(23)44-29(37)19-21-33(39)31(34(21)40)27-15-16-28(43-27)32-35(41)22(36(32)42)20-30-38(18-6-4-2)24-12-8-10-14-26(24)45-30/h7-16,19-20H,3-6,17-18H2,1-2H3/p+1/b21-19-,30-20?,31-27-.

What are the key properties of 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione has a molecular weight of 651.86 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 101175197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).