4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

C31H35N2O8S3+ — CID 58996159

IUPAC4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C31H34N2O8S3/c1-3-22(20-30-32(15-6-7-17-43(34,35)36)26-21-24(40-2)12-14-28(26)42-30)19-29-33(16-8-18-44(37,38)39)31-25-10-5-4-9-23(25)11-13-27(31)41-29/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39)/p+1
InChIKeyOMYJLJGQEAQJMM-UHFFFAOYSA-O
MW659.83 g/mol
LogP6.08
Rot. Bonds13

About 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (PubChem CID 58996159) has the molecular formula C31H35N2O8S3+ and a molecular weight of 659.83 g/mol. Its IUPAC name is 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
PubChem CID58996159
Molecular FormulaC31H35N2O8S3+
Molecular Weight659.83 g/mol
Exact Mass659.16
IUPAC Name4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CCCCS(=O)(=O)O
InChIInChI=1S/C31H34N2O8S3/c1-3-22(20-30-32(15-6-7-17-43(34,35)36)26-21-24(40-2)12-14-28(26)42-30)19-29-33(16-8-18-44(37,38)39)31-25-10-5-4-9-23(25)11-13-27(31)41-29/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39)/p+1
InChIKeyOMYJLJGQEAQJMM-UHFFFAOYSA-O
XLogP6.08
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-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

GNF-Pf-1852
CID 5718631
Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt, sodium salt (1:1)
CID 118514
(2Z,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-4,5-dihydrobenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 136002168
Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt, potassium salt (1:1)
CID 6454396
5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3h)-benzoxazolylidene)methy l)-1-butenyl)-3-(4-sulfobutyl)benzoxazolium hydroxide inner salt, sodiu m salt
CID 13796448
5-phenyl-2-(2-((5-phenyl-3-(3-sulfopropyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)benzoxazolium inner salt
CID 3109007
3-[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 118515
benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3h)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt
CID 90914
5,5'-Diphenyl-3,3'-di(3-sulfopropyloxacyanine)
CID 72732467
1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]oxazol-2(1H)-ylidene)-1-propen-1-yl]naphtho[1,2-d][1,3]oxazol-1-ium 4-methylbenzenesulfonate
CID 25241583
Benzoxazolium, 5-phenyl-2-[2-[[5-phenyl-3-(2-sulfoethyl)-2(3H)-benzoxazolylidene]methyl]-1-butenyl]-3-(2-sulfoethyl)-, hydroxide, inner salt, compound with N,N-diethylethanamine (1:1)
CID 136494783
Hydrogen 5-phenyl-2-(2-((5-phenyl-3-(3-sulphonatopropyl)-3H-benzoxazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatopropyl)benzoxazolium, sodium salt
CID 6438084

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid (CID 58996159) is 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(OC)cc2N1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
The InChIKey is OMYJLJGQEAQJMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34N2O8S3/c1-3-22(20-30-32(15-6-7-17-43(34,35)36)26-21-24(40-2)12-14-28(26)42-30)19-29-33(16-8-18-44(37,38)39)31-25-10-5-4-9-23(25)11-13-27(31)41-29/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39)/p+1.
What are the key properties of 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid?
4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid has a molecular weight of 659.83 g/mol, XLogP of 6.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58996159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).