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

C26H23ClN2O7S3 — CID 58713864

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

3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 58713864) has the molecular formula C26H23ClN2O7S3 and a molecular weight of 607.13 g/mol. Its IUPAC name is 3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 58713864
• Molecular Formula: C26H23ClN2O7S3
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.04
• IUPAC Name: 3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)O)sc2ccc(Cl)cc21
• InChI: InChI=1S/C26H23ClN2O7S3/c27-20-8-10-24-22(16-20)29(11-4-13-38(30,31)32)26(37-24)17-25-28(12-14-39(33,34)35)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35)
• InChIKey: BKHHTOYNGBEFJD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	4.53
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 58713864) is 3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(/C=C2\Oc3ccc(-c4ccccc4)cc3N2CCS(=O)(=O)O)sc2ccc(Cl)cc21.

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

The InChIKey is BKHHTOYNGBEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O7S3/c27-20-8-10-24-22(16-20)29(11-4-13-38(30,31)32)26(37-24)17-25-28(12-14-39(33,34)35)21-15-19(7-9-23(21)36-25)18-5-2-1-3-6-18/h1-3,5-10,15-17H,4,11-14H2,(H-,30,31,32,33,34,35).

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

3-[5-chloro-2-[(Z)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 607.13 g/mol, XLogP of 4.53, 9 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)-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58713864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).