3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

C18H15N3O3S3 — CID 4576034

IUPAC3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)c1
InChIInChI=1S/C18H15N3O3S3/c1-23-10-6-9(7-11(8-10)24-2)16(22)21-17-19-12-4-5-13-15(14(12)26-17)27-18(20-13)25-3/h4-8H,1-3H3,(H,19,21,22)
InChIKeyNSVSAQNWXLFJTC-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.90
Rot. Bonds5

About 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (PubChem CID 4576034) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
PubChem CID4576034
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC Name3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)c1
InChIInChI=1S/C18H15N3O3S3/c1-23-10-6-9(7-11(8-10)24-2)16(22)21-17-19-12-4-5-13-15(14(12)26-17)27-18(20-13)25-3/h4-8H,1-3H3,(H,19,21,22)
InChIKeyNSVSAQNWXLFJTC-UHFFFAOYSA-N
XLogP4.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The IUPAC name of 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (CID 4576034) is 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The canonical SMILES for 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is COc1cc(OC)cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)c1.
What is the InChIKey of 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The InChIKey is NSVSAQNWXLFJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c1-23-10-6-9(7-11(8-10)24-2)16(22)21-17-19-12-4-5-13-15(14(12)26-17)27-18(20-13)25-3/h4-8H,1-3H3,(H,19,21,22).
What are the key properties of 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide has a molecular weight of 417.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is sourced from PubChem (CID 4576034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).