3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C16H18N3S+ — CID 59079256

IUPAC3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCc1cc(C)[n+](C)c(C=C2Sc3ccccc3N2C)n1
InChIInChI=1S/C16H18N3S/c1-11-9-12(2)18(3)15(17-11)10-16-19(4)13-7-5-6-8-14(13)20-16/h5-10H,1-4H3/q+1
InChIKeyOQLGWKYEBNAQFD-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.06
Rot. Bonds1

About 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole

3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 59079256) has the molecular formula C16H18N3S+ and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID59079256
Molecular FormulaC16H18N3S+
Molecular Weight284.41 g/mol
Exact Mass284.12
IUPAC Name3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCc1cc(C)[n+](C)c(C=C2Sc3ccccc3N2C)n1
InChIInChI=1S/C16H18N3S/c1-11-9-12(2)18(3)15(17-11)10-16-19(4)13-7-5-6-8-14(13)20-16/h5-10H,1-4H3/q+1
InChIKeyOQLGWKYEBNAQFD-UHFFFAOYSA-N
XLogP3.06
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
CID 59079268
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
N,N,1-trimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-2-amine
CID 176596581
4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)
CID 171634606
2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 131955257
(2E)-2-[(6-methoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 87227418
4-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]butanoic acid
CID 134067577

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 59079256) is 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole is Cc1cc(C)[n+](C)c(C=C2Sc3ccccc3N2C)n1.
What is the InChIKey of 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is OQLGWKYEBNAQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3S/c1-11-9-12(2)18(3)15(17-11)10-16-19(4)13-7-5-6-8-14(13)20-16/h5-10H,1-4H3/q+1.
What are the key properties of 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 284.41 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 59079256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).