3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid

C33H31NO8S2 — CID 59891541

IUPAC3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid
SMILESCC(=C/c1oc2cc3ccccc3cc2c1CCCS(=O)(=O)O)/C=C1/Oc2cc3ccccc3cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C33H31NO8S2/c1-22(16-30-27(12-6-14-43(35,36)37)28-18-23-8-2-4-10-25(23)20-31(28)41-30)17-33-34(13-7-15-44(38,39)40)29-19-24-9-3-5-11-26(24)21-32(29)42-33/h2-5,8-11,16-21H,6-7,12-15H2,1H3,(H,35,36,37)(H,38,39,40)/b22-16-,33-17+
InChIKeyDMNKOYJOBLSXPI-CJVGBFMTSA-N
MW633.74 g/mol
LogP6.98
Rot. Bonds10

About 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid

3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid (PubChem CID 59891541) has the molecular formula C33H31NO8S2 and a molecular weight of 633.74 g/mol. Its IUPAC name is 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid
PubChem CID59891541
Molecular FormulaC33H31NO8S2
Molecular Weight633.74 g/mol
Exact Mass633.15
IUPAC Name3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid
SMILESCC(=C/c1oc2cc3ccccc3cc2c1CCCS(=O)(=O)O)/C=C1/Oc2cc3ccccc3cc2N1CCCS(=O)(=O)O
InChIInChI=1S/C33H31NO8S2/c1-22(16-30-27(12-6-14-43(35,36)37)28-18-23-8-2-4-10-25(23)20-31(28)41-30)17-33-34(13-7-15-44(38,39)40)29-19-24-9-3-5-11-26(24)21-32(29)42-33/h2-5,8-11,16-21H,6-7,12-15H2,1H3,(H,35,36,37)(H,38,39,40)/b22-16-,33-17+
InChIKeyDMNKOYJOBLSXPI-CJVGBFMTSA-N
XLogP6.98
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid 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

3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
CID 58792463
3-[(2Z)-2-[(2E)-2-[(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonic acid
CID 20600362
potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate
CID 59876857
3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonate
CID 58792462
4-[(2Z)-2-[(E)-2-methyl-3-[1-(3-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]benzo[f][1,3]benzoxazol-3-yl]butane-2-sulfonic acid
CID 22974755
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
sodium 4-[2-[2-[[3-(4-sulfobutyl)benzo[f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]butane-2-sulfonate
CID 59100656
3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72509078
4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1-benzothiophen-2-yl]methylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonic acid;4-[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1]benzofuran-3-yl]butane-1-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
CID 91259332
4-[2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonic acid
CID 59038661
3-[(2Z)-2-[2-[(3,5-dimethyl-1-benzofuran-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 54029736
[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]methanesulfonic acid
CID 59889873

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid (CID 59891541) is 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid is CC(=C/c1oc2cc3ccccc3cc2c1CCCS(=O)(=O)O)/C=C1/Oc2cc3ccccc3cc2N1CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid?
The InChIKey is DMNKOYJOBLSXPI-CJVGBFMTSA-N. The full InChI is InChI=1S/C33H31NO8S2/c1-22(16-30-27(12-6-14-43(35,36)37)28-18-23-8-2-4-10-25(23)20-31(28)41-30)17-33-34(13-7-15-44(38,39)40)29-19-24-9-3-5-11-26(24)21-32(29)42-33/h2-5,8-11,16-21H,6-7,12-15H2,1H3,(H,35,36,37)(H,38,39,40)/b22-16-,33-17+.
What are the key properties of 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid?
3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid has a molecular weight of 633.74 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z,3E)-2-methyl-3-[3-(3-sulfopropyl)benzo[f][1,3]benzoxazol-2-ylidene]prop-1-enyl]benzo[f][1]benzofuran-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59891541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).