(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

C19H16FN2S2+ — CID 90666967

IUPAC(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESCN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(F)cc21
InChIInChI=1S/C19H16FN2S2/c1-21-14-6-3-4-7-16(14)23-18(21)8-5-9-19-22(2)15-12-13(20)10-11-17(15)24-19/h3-12H,1-2H3/q+1
InChIKeyFOTGCPUEJLQVRX-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.96
Rot. Bonds2

About (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (PubChem CID 90666967) has the molecular formula C19H16FN2S2+ and a molecular weight of 355.48 g/mol. Its IUPAC name is (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
PubChem CID90666967
Molecular FormulaC19H16FN2S2+
Molecular Weight355.48 g/mol
Exact Mass355.07
IUPAC Name(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
SMILESCN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(F)cc21
InChIInChI=1S/C19H16FN2S2/c1-21-14-6-3-4-7-16(14)23-18(21)8-5-9-19-22(2)15-12-13(20)10-11-17(15)24-19/h3-12H,1-2H3/q+1
InChIKeyFOTGCPUEJLQVRX-UHFFFAOYSA-N
XLogP4.96
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E,3Z)-3-(5-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
CID 90666957
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium
CID 134101047
(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
CID 134101034
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
CID 134101046
(2Z)-6-methoxy-2-[(2E,4E,6E)-7-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-3-methyl-1,3-benzothiazole
CID 122534805
(2Z)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole iodide
CID 6540448
3-methyl-2-[2-[2-methyl-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
CID 59876095
6-[(2Z)-2-[(2E,4E,6E)-7-(3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 20737271
(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
CID 159020566
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
2-[(2E)-2-[(E)-3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 20594923

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole (CID 90666967) is (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is CN1/C(=C/C=C/c2sc3ccccc3[n+]2C)Sc2ccc(F)cc21.
What is the InChIKey of (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
The InChIKey is FOTGCPUEJLQVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN2S2/c1-21-14-6-3-4-7-16(14)23-18(21)8-5-9-19-22(2)15-12-13(20)10-11-17(15)24-19/h3-12H,1-2H3/q+1.
What are the key properties of (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole?
(2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 355.48 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-fluoro-3-methyl-2-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 90666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).