(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole

C23H21N4O3S2+ — CID 59832347

IUPAC(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole
SMILESCN1/C(=C\c2cc(-c3nccn3C)[n+](C)c3ccccc23)Sc2ccc(SOOO)cc21
InChIInChI=1S/C23H20N4O3S2/c1-25-11-10-24-23(25)20-12-15(17-6-4-5-7-18(17)26(20)2)13-22-27(3)19-14-16(32-30-29-28)8-9-21(19)31-22/h4-14H,1-3H3/p+1
InChIKeyPUVVVSIEHCQCNP-UHFFFAOYSA-O
MW465.58 g/mol
LogP5.03
Rot. Bonds5

About (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole

(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole (PubChem CID 59832347) has the molecular formula C23H21N4O3S2+ and a molecular weight of 465.58 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole
PubChem CID59832347
Molecular FormulaC23H21N4O3S2+
Molecular Weight465.58 g/mol
Exact Mass465.10
IUPAC Name(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole
SMILESCN1/C(=C\c2cc(-c3nccn3C)[n+](C)c3ccccc23)Sc2ccc(SOOO)cc21
InChIInChI=1S/C23H20N4O3S2/c1-25-11-10-24-23(25)20-12-15(17-6-4-5-7-18(17)26(20)2)13-22-27(3)19-14-16(32-30-29-28)8-9-21(19)31-22/h4-14H,1-3H3/p+1
InChIKeyPUVVVSIEHCQCNP-UHFFFAOYSA-O
XLogP5.03
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-benzyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1,3-benzothiazole
CID 72573577
3-[2-[[1-methyl-2-(1-phenylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-thiol
CID 173477674
2-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]ethanol
CID 44817043
3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 44816876
3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832345
3-methyl-2-[[2-[9-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 72800315
3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832362
N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
CID 46912610
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
CID 12001046
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
The IUPAC name of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole (CID 59832347) is (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole is CN1/C(=C\c2cc(-c3nccn3C)[n+](C)c3ccccc23)Sc2ccc(SOOO)cc21.
What is the InChIKey of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
The InChIKey is PUVVVSIEHCQCNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N4O3S2/c1-25-11-10-24-23(25)20-12-15(17-6-4-5-7-18(17)26(20)2)13-22-27(3)19-14-16(32-30-29-28)8-9-21(19)31-22/h4-14H,1-3H3/p+1.
What are the key properties of (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole?
(2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole has a molecular weight of 465.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[[1-methyl-2-(1-methylimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-5-(trioxidanylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 59832347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).