3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C28H28ClN2O7S3+ — CID 59902149

About 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 59902149) has the molecular formula C28H28ClN2O7S3+ and a molecular weight of 636.19 g/mol. Its IUPAC name is 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 59902149
• Molecular Formula: C28H28ClN2O7S3+
• Molecular Weight: 636.19 g/mol
• Exact Mass: 635.07
• IUPAC Name: 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: COS(=O)(=O)CCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C28H27ClN2O7S3/c1-37-41(35,36)16-6-13-30-23-17-21(20-7-3-2-4-8-20)9-11-25(23)38-27(30)19-28-31(14-5-15-40(32,33)34)24-18-22(29)10-12-26(24)39-28/h2-4,7-12,17-19H,5-6,13-16H2,1H3/p+1
• InChIKey: BVWBJBAUDUITFR-UHFFFAOYSA-O
• XLogP: 5.35
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.19
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 59902149) is 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is COS(=O)(=O)CCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is BVWBJBAUDUITFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27ClN2O7S3/c1-37-41(35,36)16-6-13-30-23-17-21(20-7-3-2-4-8-20)9-11-25(23)38-27(30)19-28-31(14-5-15-40(32,33)34)24-18-22(29)10-12-26(24)39-28/h2-4,7-12,17-19H,5-6,13-16H2,1H3/p+1.

What are the key properties of 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 636.19 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(Z)-[3-(3-methoxysulfonylpropyl)-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59902149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).