1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate

C35H34N2O3S2 — CID 162340128

IUPAC1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
SMILESCCN1C(=CC=Cc2cc[n+](C(C)C)c3ccccc23)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H27N2S.C7H8O3S/c1-4-29-27(31-26-17-16-21-10-5-6-13-24(21)28(26)29)15-9-11-22-18-19-30(20(2)3)25-14-8-7-12-23(22)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWSGYBAXFGCNPAK-UHFFFAOYSA-M
MW594.80 g/mol
LogP8.25
Rot. Bonds5

About 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate

1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate (PubChem CID 162340128) has the molecular formula C35H34N2O3S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
PubChem CID162340128
Molecular FormulaC35H34N2O3S2
Molecular Weight594.80 g/mol
Exact Mass594.20
IUPAC Name1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate
SMILESCCN1C(=CC=Cc2cc[n+](C(C)C)c3ccccc23)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H27N2S.C7H8O3S/c1-4-29-27(31-26-17-16-21-10-5-6-13-24(21)28(26)29)15-9-11-22-18-19-30(20(2)3)25-14-8-7-12-23(22)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWSGYBAXFGCNPAK-UHFFFAOYSA-M
XLogP8.25
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanimidate;hydrochloride
CID 170842414
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
2-[4-[3-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]acetamide
CID 170839910
3-ethyl-5-[4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)but-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5027302
1-ethyl-2-[3-(1-ethyl-2H-benzo[e][1,3]benzothiazol-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 59772160
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
CID 21233397
1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-N-(4-methylphenyl)propan-2-imine;hydroiodide
CID 170853992
2-[(Z,4E)-4-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylbut-2-enylidene]propanedinitrile
CID 6436715
(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
CID 5477256
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate?
The IUPAC name of 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate (CID 162340128) is 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate is CCN1C(=CC=Cc2cc[n+](C(C)C)c3ccccc23)Sc2ccc3ccccc3c21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate?
The InChIKey is WSGYBAXFGCNPAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N2S.C7H8O3S/c1-4-29-27(31-26-17-16-21-10-5-6-13-24(21)28(26)29)15-9-11-22-18-19-30(20(2)3)25-14-8-7-12-23(22)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate?
1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate has a molecular weight of 594.80 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(1-propan-2-ylquinolin-1-ium-4-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole;4-methylbenzenesulfonate is sourced from PubChem (CID 162340128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).