6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole

C17H17NO2S2 — CID 694666

IUPAC6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccc(OC)cc3)sc2c1
InChIInChI=1S/C17H17NO2S2/c1-3-20-14-8-9-15-16(10-14)22-17(18-15)21-11-12-4-6-13(19-2)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeyAXJKWRKFGZTAHP-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.00
Rot. Bonds6

About 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole

6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 694666) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID694666
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC Name6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccc(OC)cc3)sc2c1
InChIInChI=1S/C17H17NO2S2/c1-3-20-14-8-9-15-16(10-14)22-17(18-15)21-11-12-4-6-13(19-2)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeyAXJKWRKFGZTAHP-UHFFFAOYSA-N
XLogP5.00
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole (CID 694666) is 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole is CCOc1ccc2nc(SCc3ccc(OC)cc3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is AXJKWRKFGZTAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2/c1-3-20-14-8-9-15-16(10-14)22-17(18-15)21-11-12-4-6-13(19-2)7-5-12/h4-10H,3,11H2,1-2H3.
What are the key properties of 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole?
6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 331.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 694666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).