2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole

C23H19FN3S3+ — CID 123706898

IUPAC2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole
SMILESCc1n/c(=C/c2scc[n+]2Cc2ccccc2)sc1=C1Sc2cc(F)ccc2N1C
InChIInChI=1S/C23H19FN3S3/c1-15-22(23-26(2)18-9-8-17(24)12-19(18)29-23)30-20(25-15)13-21-27(10-11-28-21)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/q+1
InChIKeyWTNIJZUNJHRBNT-UHFFFAOYSA-N
MW452.63 g/mol
LogP4.12
Rot. Bonds3

About 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole

2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 123706898) has the molecular formula C23H19FN3S3+ and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole
PubChem CID123706898
Molecular FormulaC23H19FN3S3+
Molecular Weight452.63 g/mol
Exact Mass452.07
IUPAC Name2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole
SMILESCc1n/c(=C/c2scc[n+]2Cc2ccccc2)sc1=C1Sc2cc(F)ccc2N1C
InChIInChI=1S/C23H19FN3S3/c1-15-22(23-26(2)18-9-8-17(24)12-19(18)29-23)30-20(25-15)13-21-27(10-11-28-21)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/q+1
InChIKeyWTNIJZUNJHRBNT-UHFFFAOYSA-N
XLogP4.12
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole (CID 123706898) is 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole is Cc1n/c(=C/c2scc[n+]2Cc2ccccc2)sc1=C1Sc2cc(F)ccc2N1C.
What is the InChIKey of 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
The InChIKey is WTNIJZUNJHRBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN3S3/c1-15-22(23-26(2)18-9-8-17(24)12-19(18)29-23)30-20(25-15)13-21-27(10-11-28-21)14-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/q+1.
What are the key properties of 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole?
2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole has a molecular weight of 452.63 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazol-5-ylidene]-6-fluoro-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 123706898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).