3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C21H23NO5S — CID 2189328

IUPAC3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCO/C(C)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H23NO5S/c1-3-26-16(2)14-21-22(12-7-13-28(23,24)25)19-15-18(10-11-20(19)27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3/b16-14-
InChIKeyBPXGDGNCLOQLKN-PEZBUJJGSA-N
MW401.48 g/mol
LogP3.72
Rot. Bonds8

About 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 2189328) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID2189328
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCO/C(C)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C21H23NO5S/c1-3-26-16(2)14-21-22(12-7-13-28(23,24)25)19-15-18(10-11-20(19)27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3/b16-14-
InChIKeyBPXGDGNCLOQLKN-PEZBUJJGSA-N
XLogP3.72
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516
sodium 3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6438084
potassium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6454396
CID 170853610
CID 170853610
3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 3148625
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 59974854
sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 78410988
4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 20659461
3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 45048256
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 2189328) is 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is CCO/C(C)=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is BPXGDGNCLOQLKN-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-26-16(2)14-21-22(12-7-13-28(23,24)25)19-15-18(10-11-20(19)27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3/b16-14-.
What are the key properties of 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 401.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-2-ethoxyprop-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 2189328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).