3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole

C17H17NO4S — CID 13270207

IUPAC3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole
SMILESCOc1ccc(-c2nsc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C17H17NO4S/c1-19-12-6-5-10(7-13(12)20-2)17-11-8-14(21-3)15(22-4)9-16(11)23-18-17/h5-9H,1-4H3
InChIKeyYPHUSRBXPQRWCG-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.00
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole

3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole (PubChem CID 13270207) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole
PubChem CID13270207
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole
SMILESCOc1ccc(-c2nsc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C17H17NO4S/c1-19-12-6-5-10(7-13(12)20-2)17-11-8-14(21-3)15(22-4)9-16(11)23-18-17/h5-9H,1-4H3
InChIKeyYPHUSRBXPQRWCG-UHFFFAOYSA-N
XLogP4.00
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole (CID 13270207) is 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole is COc1ccc(-c2nsc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole?
The InChIKey is YPHUSRBXPQRWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-19-12-6-5-10(7-13(12)20-2)17-11-8-14(21-3)15(22-4)9-16(11)23-18-17/h5-9H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole?
3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole has a molecular weight of 331.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1,2-benzothiazole is sourced from PubChem (CID 13270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).