3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C40H41N4O9S2+ — CID 20734705

IUPAC3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Oc2ccc(C(=O)Nc3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc(C(=O)Nc3ccccc3)cc2[n+]1CCCS(C)(=O)=O
InChIInChI=1S/C40H40N4O9S2/c1-3-28(24-37-43(20-10-22-54(2,47)48)33-26-29(16-18-35(33)52-37)39(45)41-31-12-6-4-7-13-31)25-38-44(21-11-23-55(49,50)51)34-27-30(17-19-36(34)53-38)40(46)42-32-14-8-5-9-15-32/h4-9,12-19,24-27H,3,10-11,20-23H2,1-2H3,(H2-,41,42,45,46,49,50,51)/p+1
InChIKeyVEDKOHXOVCLSKC-UHFFFAOYSA-O
MW785.92 g/mol
LogP6.47
Rot. Bonds15

About 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 20734705) has the molecular formula C40H41N4O9S2+ and a molecular weight of 785.92 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID20734705
Molecular FormulaC40H41N4O9S2+
Molecular Weight785.92 g/mol
Exact Mass785.23
IUPAC Name3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCCC(/C=C1\Oc2ccc(C(=O)Nc3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc(C(=O)Nc3ccccc3)cc2[n+]1CCCS(C)(=O)=O
InChIInChI=1S/C40H40N4O9S2/c1-3-28(24-37-43(20-10-22-54(2,47)48)33-26-29(16-18-35(33)52-37)39(45)41-31-12-6-4-7-13-31)25-38-44(21-11-23-55(49,50)51)34-27-30(17-19-36(34)53-38)40(46)42-32-14-8-5-9-15-32/h4-9,12-19,24-27H,3,10-11,20-23H2,1-2H3,(H2-,41,42,45,46,49,50,51)/p+1
InChIKeyVEDKOHXOVCLSKC-UHFFFAOYSA-O
XLogP6.47
TPSA176.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-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-butyl-2-[3-[3-butyl-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-N-phenyl-1,3-benzoxazole-5-carboxamide
CID 59061816
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
sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
CID 59973247
CID 59973247
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
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
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 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
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
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120
3-[(2Z)-2-[(2E)-2-[[3-[2-oxo-2-(sulfoamino)ethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 59392270
4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-6-methyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 59904335

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 20734705) is 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCC(/C=C1\Oc2ccc(C(=O)Nc3ccccc3)cc2N1CCCS(=O)(=O)O)=C\c1oc2ccc(C(=O)Nc3ccccc3)cc2[n+]1CCCS(C)(=O)=O.
What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is VEDKOHXOVCLSKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H40N4O9S2/c1-3-28(24-37-43(20-10-22-54(2,47)48)33-26-29(16-18-35(33)52-37)39(45)41-31-12-6-4-7-13-31)25-38-44(21-11-23-55(49,50)51)34-27-30(17-19-36(34)53-38)40(46)42-32-14-8-5-9-15-32/h4-9,12-19,24-27H,3,10-11,20-23H2,1-2H3,(H2-,41,42,45,46,49,50,51)/p+1.
What are the key properties of 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 785.92 g/mol, XLogP of 6.47, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E)-2-[[3-(3-methylsulfonylpropyl)-5-(phenylcarbamoyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-(phenylcarbamoyl)-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20734705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).