4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium

C25H24N2O4S2 — CID 135504643

IUPAC4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
SMILESCN1CCS/C1=C\C=C\c1[nH+]c2c(ccc3ccccc32)o1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H16N2OS.C7H8O3S/c1-20-11-12-22-17(20)8-4-7-16-19-18-14-6-3-2-5-13(14)9-10-15(18)21-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-12H2,1H3;2-5H,1H3,(H,8,9,10)/b7-4+,17-8-;
InChIKeyQHHMTNIUDJIHEJ-HWAGADLWSA-N
MW480.61 g/mol
LogP4.83
Rot. Bonds3

About 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium

4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium (PubChem CID 135504643) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
PubChem CID135504643
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Name4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
SMILESCN1CCS/C1=C\C=C\c1[nH+]c2c(ccc3ccccc32)o1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H16N2OS.C7H8O3S/c1-20-11-12-22-17(20)8-4-7-16-19-18-14-6-3-2-5-13(14)9-10-15(18)21-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-12H2,1H3;2-5H,1H3,(H,8,9,10)/b7-4+,17-8-;
InChIKeyQHHMTNIUDJIHEJ-HWAGADLWSA-N
XLogP4.83
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazole
CID 135469617
(2E,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 135731799
3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 135453466
1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
CID 162340128
bis(4-methylphenyl)-(9-sulfanylidenexanthen-2-yl)sulfanium;4-methylbenzenesulfonate
CID 87537283
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
CID 135395378
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
3-methyl-2-[3-(3-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-thiazolidine;methyl sulfate
CID 57356118
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium (CID 135504643) is 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium is CN1CCS/C1=C\C=C\c1[nH+]c2c(ccc3ccccc32)o1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?
The InChIKey is QHHMTNIUDJIHEJ-HWAGADLWSA-N. The full InChI is InChI=1S/C18H16N2OS.C7H8O3S/c1-20-11-12-22-17(20)8-4-7-16-19-18-14-6-3-2-5-13(14)9-10-15(18)21-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-12H2,1H3;2-5H,1H3,(H,8,9,10)/b7-4+,17-8-;.
What are the key properties of 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium?
4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium has a molecular weight of 480.61 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-[(E,3Z)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 135504643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).