4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

C29H30ClN2O7S3+ — CID 14177816

About 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 14177816) has the molecular formula C29H30ClN2O7S3+ and a molecular weight of 650.22 g/mol. Its IUPAC name is 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 14177816
• Molecular Formula: C29H30ClN2O7S3+
• Molecular Weight: 650.22 g/mol
• Exact Mass: 649.09
• IUPAC Name: 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C29H29ClN2O7S3/c30-23-11-13-27-25(19-23)32(15-5-7-17-42(36,37)38)29(40-27)20-28-31(14-4-6-16-41(33,34)35)24-18-22(10-12-26(24)39-28)21-8-2-1-3-9-21/h1-3,8-13,18-20H,4-7,14-17H2,(H-,33,34,35,36,37,38)/p+1
• InChIKey: TYGVJBWWKSEIDH-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.22
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 14177816) is 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

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

The canonical SMILES for 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is O=S(=O)(O)CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The InChIKey is TYGVJBWWKSEIDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29ClN2O7S3/c30-23-11-13-27-25(19-23)32(15-5-7-17-42(36,37)38)29(40-27)20-28-31(14-4-6-16-41(33,34)35)24-18-22(10-12-26(24)39-28)21-8-2-1-3-9-21/h1-3,8-13,18-20H,4-7,14-17H2,(H-,33,34,35,36,37,38)/p+1.

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

4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 650.22 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 14177816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).