3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C30H30N2O4S2 — CID 3034873

About 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 3034873) has the molecular formula C30H30N2O4S2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 3034873
• Molecular Formula: C30H30N2O4S2
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.16
• IUPAC Name: 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CC
• InChI: InChI=1S/C30H30N2O4S2/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-28(25)37-30)19-29-31(4-2)26-21-24(15-16-27(26)36-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3
• InChIKey: AXRIZLCXXQKAOQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 3034873) is 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

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

The canonical SMILES for 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CC.

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

The InChIKey is AXRIZLCXXQKAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S2/c1-3-22(20-30-32(17-10-18-38(33,34)35)25-13-8-9-14-28(25)37-30)19-29-31(4-2)26-21-24(15-16-27(26)36-29)23-11-6-5-7-12-23/h5-9,11-16,19-21H,3-4,10,17-18H2,1-2H3.

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

3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 546.71 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 3034873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).