2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

C41H37N3O5S2 — CID 86030959

IUPAC2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESC=CCn1c(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)sc(=CC=C2C=CN(C)c3ccccc32)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H30N3O2S.C7H8O3S/c1-4-20-37-33(40-31(34(37)38)18-16-25-19-21-35(3)28-14-10-9-13-27(25)28)23-32-36(5-2)29-22-26(15-17-30(29)39-32)24-11-7-6-8-12-24;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-19,21-23H,1,5,20H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDONWKFNSWNNLDA-UHFFFAOYSA-M
MW715.90 g/mol
LogP6.37
Rot. Bonds7

About 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 86030959) has the molecular formula C41H37N3O5S2 and a molecular weight of 715.90 g/mol. Its IUPAC name is 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID86030959
Molecular FormulaC41H37N3O5S2
Molecular Weight715.90 g/mol
Exact Mass715.22
IUPAC Name2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESC=CCn1c(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)sc(=CC=C2C=CN(C)c3ccccc32)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C34H30N3O2S.C7H8O3S/c1-4-20-37-33(40-31(34(37)38)18-16-25-19-21-35(3)28-14-10-9-13-27(25)28)23-32-36(5-2)29-22-26(15-17-30(29)39-32)24-11-7-6-8-12-24;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-19,21-23H,1,5,20H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDONWKFNSWNNLDA-UHFFFAOYSA-M
XLogP6.37
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

GNF-Pf-1852
CID 5718631
Benzoxazolium, 3-ethyl-2-methyl-5-phenyl-, ethyl sulfate (1:1)
CID 11760250
benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt
CID 105286
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
(2E)-3-ethyl-2-[(Z)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 6768103
CID 10864994
CID 10864994
(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 135515319
(2Z,5E)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
CID 136002166
(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
3-ethyl-2-{(E)-2-[methyl(phenyl)amino]ethenyl}-5-phenyl-1,3-benzoxazol-3-ium
CID 1578470
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
Benzoxazolium, 3-ethyl-2-(2-((3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, bromide (1:1)
CID 119821

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 86030959) is 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is C=CCn1c(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)sc(=CC=C2C=CN(C)c3ccccc32)c1=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is DONWKFNSWNNLDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30N3O2S.C7H8O3S/c1-4-20-37-33(40-31(34(37)38)18-16-25-19-21-35(3)28-14-10-9-13-27(25)28)23-32-36(5-2)29-22-26(15-17-30(29)39-32)24-11-7-6-8-12-24;1-6-2-4-7(5-3-6)11(8,9)10/h4,6-19,21-23H,1,5,20H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 715.90 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 86030959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).