5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine

C12H12N2O2S — CID 71778916

IUPAC5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC)c(OC)cc2n1CC#C
InChIInChI=1S/C12H12N2O2S/c1-4-5-14-8-6-9(15-2)10(16-3)7-11(8)17-12(14)13/h1,6-7,13H,5H2,2-3H3/b13-12-
InChIKeyBGDTWRWJDAXJGC-SEYXRHQNSA-N
MW248.31 g/mol
LogP1.83
Rot. Bonds3

About 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine

5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine (PubChem CID 71778916) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine
PubChem CID71778916
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC)c(OC)cc2n1CC#C
InChIInChI=1S/C12H12N2O2S/c1-4-5-14-8-6-9(15-2)10(16-3)7-11(8)17-12(14)13/h1,6-7,13H,5H2,2-3H3/b13-12-
InChIKeyBGDTWRWJDAXJGC-SEYXRHQNSA-N
XLogP1.83
TPSA47.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-imino-5,6-dimethoxy-1,3-benzothiazol-3-yl)acetate
CID 71778892
6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine
CID 56724913
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-propylpentanamide
CID 43945455
methyl 2-[(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43945502
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945472
3-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694717
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849637
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylsulfonylbenzamide
CID 40952132
2-(2,4-dimethoxyphenyl)-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912733
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 40518958
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 16880136

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The IUPAC name of 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine (CID 71778916) is 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The canonical SMILES for 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC)c(OC)cc2n1CC#C.
What is the InChIKey of 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The InChIKey is BGDTWRWJDAXJGC-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-4-5-14-8-6-9(15-2)10(16-3)7-11(8)17-12(14)13/h1,6-7,13H,5H2,2-3H3/b13-12-.
What are the key properties of 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine has a molecular weight of 248.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 71778916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).