5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole

C17H16N2OS3 — CID 67304255

IUPAC5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
SMILESCOc1ccc2sc(C)nc2c1.CSc1nc2ccccc2s1
InChIInChI=1S/C9H9NOS.C8H7NS2/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-10-8-9-6-4-2-3-5-7(6)11-8/h3-5H,1-2H3;2-5H,1H3
InChIKeyZWSOOTSMVYLOPT-UHFFFAOYSA-N
MW360.53 g/mol
LogP5.63
Rot. Bonds2

About 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole

5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole (PubChem CID 67304255) has the molecular formula C17H16N2OS3 and a molecular weight of 360.53 g/mol. Its IUPAC name is 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
PubChem CID67304255
Molecular FormulaC17H16N2OS3
Molecular Weight360.53 g/mol
Exact Mass360.04
IUPAC Name5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
SMILESCOc1ccc2sc(C)nc2c1.CSc1nc2ccccc2s1
InChIInChI=1S/C9H9NOS.C8H7NS2/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-10-8-9-6-4-2-3-5-7(6)11-8/h3-5H,1-2H3;2-5H,1H3
InChIKeyZWSOOTSMVYLOPT-UHFFFAOYSA-N
XLogP5.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
5-methyl-2-methylsulfanyl-1,3-benzothiazole
CID 10655478
2-(7-methoxyquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 110435768
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
2-methyl-5-methylsulfanyl-1,3-benzothiazole
CID 10954473
[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid
CID 122368528
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1,3-benzothiazol-5-amine
CID 43968479
2-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3-benzothiazole
CID 89461022
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
2-chloro-1,3-benzothiazole;5-chloro-2-methyl-1,3-benzothiazole
CID 23179407

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole (CID 67304255) is 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole is COc1ccc2sc(C)nc2c1.CSc1nc2ccccc2s1.
What is the InChIKey of 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is ZWSOOTSMVYLOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.C8H7NS2/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-10-8-9-6-4-2-3-5-7(6)11-8/h3-5H,1-2H3;2-5H,1H3.
What are the key properties of 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole?
5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 360.53 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 67304255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).