4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C30H32ClN2O7S3+ — CID 58996132

About 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 58996132) has the molecular formula C30H32ClN2O7S3+ and a molecular weight of 664.25 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 58996132
• Molecular Formula: C30H32ClN2O7S3+
• Molecular Weight: 664.25 g/mol
• Exact Mass: 663.11
• IUPAC Name: 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C30H31ClN2O7S3/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p+1
• InChIKey: NYWBMVDLXUSITI-UHFFFAOYSA-O
• XLogP: 6.72
• TPSA: 129.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.25
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 58996132) is 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

The InChIKey is NYWBMVDLXUSITI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31ClN2O7S3/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p+1.

What are the key properties of 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?

4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 664.25 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58996132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).