3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate

C30H31ClN2O6S3 — CID 59950433

About 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate

3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate (PubChem CID 59950433) has the molecular formula C30H31ClN2O6S3 and a molecular weight of 647.24 g/mol. Its IUPAC name is 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate.

Molecular Properties

• Compound Name: 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate
• PubChem CID: 59950433
• Molecular Formula: C30H31ClN2O6S3
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.10
• IUPAC Name: 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate
• SMILES: CCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C30H31ClN2O6S3/c1-2-21(19-29-32(14-5-6-17-42(36,37)38)25-20-23(31)11-13-27(25)40-29)18-28-33(15-7-16-41(34)35)30-24-9-4-3-8-22(24)10-12-26(30)39-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38)
• InChIKey: KXSIFDBZJTYCLI-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 114.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate?

The IUPAC name of 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate (CID 59950433) is 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate.

What is the SMILES notation for 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate?

The canonical SMILES for 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate is CCC(=C/c1oc2ccc3ccccc3c2[n+]1CCCS(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate?

The InChIKey is KXSIFDBZJTYCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O6S3/c1-2-21(19-29-32(14-5-6-17-42(36,37)38)25-20-23(31)11-13-27(25)40-29)18-28-33(15-7-16-41(34)35)30-24-9-4-3-8-22(24)10-12-26(30)39-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38).

What are the key properties of 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate?

3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate has a molecular weight of 647.24 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-2-[(E)-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfinate is sourced from PubChem (CID 59950433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).