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

C23H17N3OS3 — CID 5066134

IUPACN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide
SMILESCSc1nc2ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc3c2s1
InChIInChI=1S/C23H17N3OS3/c1-28-23-25-17-13-12-16-19(20(17)30-23)29-22(24-16)26-21(27)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,24,26,27)
InChIKeyUFOBDFMYJABXGK-UHFFFAOYSA-N
MW447.61 g/mol
LogP6.40
Rot. Bonds5

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

N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide (PubChem CID 5066134) has the molecular formula C23H17N3OS3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide
PubChem CID5066134
Molecular FormulaC23H17N3OS3
Molecular Weight447.61 g/mol
Exact Mass447.05
IUPAC NameN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide
SMILESCSc1nc2ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc3c2s1
InChIInChI=1S/C23H17N3OS3/c1-28-23-25-17-13-12-16-19(20(17)30-23)29-22(24-16)26-21(27)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,24,26,27)
InChIKeyUFOBDFMYJABXGK-UHFFFAOYSA-N
XLogP6.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide?
The IUPAC name of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide (CID 5066134) is N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide.
What is the SMILES notation for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide?
The canonical SMILES for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide is CSc1nc2ccc3nc(NC(=O)C(c4ccccc4)c4ccccc4)sc3c2s1.
What is the InChIKey of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide?
The InChIKey is UFOBDFMYJABXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS3/c1-28-23-25-17-13-12-16-19(20(17)30-23)29-22(24-16)26-21(27)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,24,26,27).
What are the key properties of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide?
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide has a molecular weight of 447.61 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2,2-diphenylacetamide is sourced from PubChem (CID 5066134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).