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

C19H17N3O4S3 — CID 4295619

IUPAC3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O4S3/c1-24-12-7-9(8-13(25-2)14(12)26-3)17(23)22-18-20-10-5-6-11-16(15(10)28-18)29-19(21-11)27-4/h5-8H,1-4H3,(H,20,22,23)
InChIKeyPJXJZNALRVJTLQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.91
Rot. Bonds6

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

3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (PubChem CID 4295619) has the molecular formula C19H17N3O4S3 and a molecular weight of 447.56 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
PubChem CID4295619
Molecular FormulaC19H17N3O4S3
Molecular Weight447.56 g/mol
Exact Mass447.04
IUPAC Name3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O4S3/c1-24-12-7-9(8-13(25-2)14(12)26-3)17(23)22-18-20-10-5-6-11-16(15(10)28-18)29-19(21-11)27-4/h5-8H,1-4H3,(H,20,22,23)
InChIKeyPJXJZNALRVJTLQ-UHFFFAOYSA-N
XLogP4.91
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (CID 4295619) is 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is COc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The InChIKey is PJXJZNALRVJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S3/c1-24-12-7-9(8-13(25-2)14(12)26-3)17(23)22-18-20-10-5-6-11-16(15(10)28-18)29-19(21-11)27-4/h5-8H,1-4H3,(H,20,22,23).
What are the key properties of 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is sourced from PubChem (CID 4295619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).