2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide

C17H13ClFIN2S2 — CID 134101046

IUPAC2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESCN1/C(=C/c2sc3cc(F)ccc3[n+]2C)Sc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C17H13ClFN2S2.HI/c1-20-12-5-4-11(19)8-15(12)23-16(20)9-17-21(2)13-7-10(18)3-6-14(13)22-17;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyPMOWVDQHIZVYKG-UHFFFAOYSA-M
MW490.79 g/mol
LogP2.06
Rot. Bonds1

About 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide

2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 134101046) has the molecular formula C17H13ClFIN2S2 and a molecular weight of 490.79 g/mol. Its IUPAC name is 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID134101046
Molecular FormulaC17H13ClFIN2S2
Molecular Weight490.79 g/mol
Exact Mass489.92
IUPAC Name2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide
SMILESCN1/C(=C/c2sc3cc(F)ccc3[n+]2C)Sc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C17H13ClFN2S2.HI/c1-20-12-5-4-11(19)8-15(12)23-16(20)9-17-21(2)13-7-10(18)3-6-14(13)22-17;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyPMOWVDQHIZVYKG-UHFFFAOYSA-M
XLogP2.06
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.79
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium
CID 134101047
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031
(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
CID 134101034
(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
CID 134116067
(4Z)-4-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177456264
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
(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
3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
CID 146051259
2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 72519787
(2Z)-5-chloro-2-[[(3E)-3-[(E)-3-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-ethylcyclohexen-1-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 59952347
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
ethylamino 4-[5-chloro-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 54388440

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide (CID 134101046) is 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide is CN1/C(=C/c2sc3cc(F)ccc3[n+]2C)Sc2ccc(Cl)cc21.[I-].
What is the InChIKey of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is PMOWVDQHIZVYKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClFN2S2.HI/c1-20-12-5-4-11(19)8-15(12)23-16(20)9-17-21(2)13-7-10(18)3-6-14(13)22-17;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide?
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 490.79 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-fluoro-3-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 134101046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).