(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine

C18H13F3N3S+ — CID 20608345

IUPAC(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2c(F)nc(F)c(F)c21
InChIInChI=1S/C18H13F3N3S/c1-23-8-7-10(11-5-3-4-6-12(11)23)9-13-24(2)15-14(19)17(20)22-18(21)16(15)25-13/h3-9H,1-2H3/q+1
InChIKeyJDOFTWIYUROMHE-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.02
Rot. Bonds1

About (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine

(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 20608345) has the molecular formula C18H13F3N3S+ and a molecular weight of 360.38 g/mol. Its IUPAC name is (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine
PubChem CID20608345
Molecular FormulaC18H13F3N3S+
Molecular Weight360.38 g/mol
Exact Mass360.08
IUPAC Name(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2c(F)nc(F)c(F)c21
InChIInChI=1S/C18H13F3N3S/c1-23-8-7-10(11-5-3-4-6-12(11)23)9-13-24(2)15-14(19)17(20)22-18(21)16(15)25-13/h3-9H,1-2H3/q+1
InChIKeyJDOFTWIYUROMHE-UHFFFAOYSA-N
XLogP4.02
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134100946
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 45379288
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole iodide
CID 134124067
methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 158713482
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
CID 3877232
(2Z)-3-ethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-7-propan-2-yloxy-1,3-benzothiazole iodide
CID 134101003
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
2-amino-3-[3-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propylsulfanyl]propanoic acid
CID 118199230
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine (CID 20608345) is (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2c(F)nc(F)c(F)c21.
What is the InChIKey of (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is JDOFTWIYUROMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N3S/c1-23-8-7-10(11-5-3-4-6-12(11)23)9-13-24(2)15-14(19)17(20)22-18(21)16(15)25-13/h3-9H,1-2H3/q+1.
What are the key properties of (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine?
(2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 360.38 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6,7-trifluoro-1-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 20608345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).