3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C28H31N2O8S3+ — CID 20600389

About 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20600389) has the molecular formula C28H31N2O8S3+ and a molecular weight of 619.76 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 20600389
• Molecular Formula: C28H31N2O8S3+
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.12
• IUPAC Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCC(/C=C1\Oc2cc(C)c(C)cc2N1CCS(=O)(=O)O)=C\c1sc2ccc3occc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C28H30N2O8S3/c1-4-20(16-26-29(10-13-41(34,35)36)22-14-18(2)19(3)15-24(22)38-26)17-27-30(9-5-12-40(31,32)33)28-21-8-11-37-23(21)6-7-25(28)39-27/h6-8,11,14-17H,4-5,9-10,12-13H2,1-3H3,(H-,31,32,33,34,35,36)/p+1
• InChIKey: GFZLGHUVXHRJOT-UHFFFAOYSA-O
• XLogP: 5.25
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 20600389) is 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2cc(C)c(C)cc2N1CCS(=O)(=O)O)=C\c1sc2ccc3occc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is GFZLGHUVXHRJOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O8S3/c1-4-20(16-26-29(10-13-41(34,35)36)22-14-18(2)19(3)15-24(22)38-26)17-27-30(9-5-12-40(31,32)33)28-21-8-11-37-23(21)6-7-25(28)39-27/h6-8,11,14-17H,4-5,9-10,12-13H2,1-3H3,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 619.76 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20600389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).