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

C27H26ClN2O7S3+ — CID 59071185

About 4-[(2Z)-2-[[5-chloro-3-(2-sulfoethyl)-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-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 59071185) has the molecular formula C27H26ClN2O7S3+ and a molecular weight of 622.17 g/mol. Its IUPAC name is 4-[(2Z)-2-[[5-chloro-3-(2-sulfoethyl)-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-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59071185
• Molecular Formula: C27H26ClN2O7S3+
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.06
• IUPAC Name: 4-[(2Z)-2-[[5-chloro-3-(2-sulfoethyl)-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+]2CCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(13-15-40(34,35)36)27(38-25)18-26-29(12-4-5-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35,36)/p+1
• InChIKey: BZZVMBTVFKCNFO-UHFFFAOYSA-O
• XLogP: 5.26
• TPSA: 125.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	5.26
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-(2-sulfoethyl)-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-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 59071185) is 4-[(2Z)-2-[[5-chloro-3-(2-sulfoethyl)-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-(2-sulfoethyl)-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-(2-sulfoethyl)-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+]2CCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

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

The InChIKey is BZZVMBTVFKCNFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25ClN2O7S3/c28-21-9-11-25-23(17-21)30(13-15-40(34,35)36)27(38-25)18-26-29(12-4-5-14-39(31,32)33)22-16-20(8-10-24(22)37-26)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of 4-[(2Z)-2-[[5-chloro-3-(2-sulfoethyl)-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-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 622.17 g/mol, XLogP of 5.26, 10 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-(2-sulfoethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59071185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).