5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate

C10H13NO3S — CID 51056765

IUPAC5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate
SMILESCOc1cc2nc(C)sc2cc1OC.O
InChIInChI=1S/C10H11NO2S.H2O/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6;/h4-5H,1-3H3;1H2
InChIKeyPPQTXRUQENJGEN-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.80
Rot. Bonds2

About 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate

5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate (PubChem CID 51056765) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate.

Molecular Properties

Compound Name5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate
PubChem CID51056765
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate
SMILESCOc1cc2nc(C)sc2cc1OC.O
InChIInChI=1S/C10H11NO2S.H2O/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6;/h4-5H,1-3H3;1H2
InChIKeyPPQTXRUQENJGEN-UHFFFAOYSA-N
XLogP1.80
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-5-methoxy-2-methyl-1,3-benzothiazole
CID 118134419
5,6-dimethoxy-2-methyl-1,3-benzothiazole;2,5,7-trimethyl-1,3-benzothiazole
CID 160959310
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
5,6-dimethoxy-2-pyridin-4-yl-1,3-benzothiazole
CID 67094273
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxy-2-methyl-1,3-benzothiazol-6-amine
CID 168583226
2,5-dichloro-6-methoxy-1,3-benzothiazole
CID 83841308
2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405
2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968857
(3R)-3-hydroxy-N-(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 95601514
5-N-(4-fluoro-3-methoxyphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 114837142

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate?
The IUPAC name of 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate (CID 51056765) is 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate.
What is the SMILES notation for 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate?
The canonical SMILES for 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate is COc1cc2nc(C)sc2cc1OC.O.
What is the InChIKey of 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate?
The InChIKey is PPQTXRUQENJGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S.H2O/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6;/h4-5H,1-3H3;1H2.
What are the key properties of 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate?
5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate has a molecular weight of 227.28 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate is sourced from PubChem (CID 51056765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).