4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid

C34H39N2O8S3+ — CID 59960194

About 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid

4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid (PubChem CID 59960194) has the molecular formula C34H39N2O8S3+ and a molecular weight of 699.89 g/mol. Its IUPAC name is 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
• PubChem CID: 59960194
• Molecular Formula: C34H39N2O8S3+
• Molecular Weight: 699.89 g/mol
• Exact Mass: 699.19
• IUPAC Name: 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
• SMILES: CCC(=Cc1sc2cc(OC)c(C)cc2[n+]1CCCS(=O)(=O)O)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)O
• InChI: InChI=1S/C34H38N2O8S3/c1-5-25(20-34-36(15-9-17-46(37,38)39)29-18-23(2)31(43-4)22-32(29)45-34)19-33-35(16-14-24(3)47(40,41)42)28-21-27(12-13-30(28)44-33)26-10-7-6-8-11-26/h6-8,10-13,18-22,24H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: CKPCTASLJQXFNI-UHFFFAOYSA-O
• XLogP: 6.65
• TPSA: 134.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.89
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid (CID 59960194) is 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid is CCC(=Cc1sc2cc(OC)c(C)cc2[n+]1CCCS(=O)(=O)O)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)O.

What is the InChIKey of 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid?

The InChIKey is CKPCTASLJQXFNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N2O8S3/c1-5-25(20-34-36(15-9-17-46(37,38)39)29-18-23(2)31(43-4)22-32(29)45-34)19-33-35(16-14-24(3)47(40,41)42)28-21-27(12-13-30(28)44-33)26-10-7-6-8-11-26/h6-8,10-13,18-22,24H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid?

4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid has a molecular weight of 699.89 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 59960194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).