3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C37H39N2O4S2+ — CID 72608058

About 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 72608058) has the molecular formula C37H39N2O4S2+ and a molecular weight of 639.86 g/mol. Its IUPAC name is 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72608058
• Molecular Formula: C37H39N2O4S2+
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.23
• IUPAC Name: 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
• SMILES: CC[n+]1c(C=C2C=C(C=CC=C3Oc4ccc(-c5ccccc5)cc4N3CCCS(=O)(=O)O)CC(C)(C)C2)sc2ccccc21
• InChI: InChI=1S/C37H38N2O4S2/c1-4-38-31-15-8-9-16-34(31)44-36(38)23-28-22-27(25-37(2,3)26-28)12-10-17-35-39(20-11-21-45(40,41)42)32-24-30(18-19-33(32)43-35)29-13-6-5-7-14-29/h5-10,12-19,22-24H,4,11,20-21,25-26H2,1-3H3/p+1
• InChIKey: CMJSVRLHVXTRER-UHFFFAOYSA-O
• XLogP: 8.58
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 72608058) is 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CC[n+]1c(C=C2C=C(C=CC=C3Oc4ccc(-c5ccccc5)cc4N3CCCS(=O)(=O)O)CC(C)(C)C2)sc2ccccc21.

What is the InChIKey of 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

The InChIKey is CMJSVRLHVXTRER-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H38N2O4S2/c1-4-38-31-15-8-9-16-34(31)44-36(38)23-28-22-27(25-37(2,3)26-28)12-10-17-35-39(20-11-21-45(40,41)42)32-24-30(18-19-33(32)43-35)29-13-6-5-7-14-29/h5-10,12-19,22-24H,4,11,20-21,25-26H2,1-3H3/p+1.

What are the key properties of 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?

3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 639.86 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72608058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).