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

C18H11N3O2S3 — CID 8718116

IUPACN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide
SMILESCSc1nc2ccc3nc(NC(=O)c4cc5ccccc5o4)sc3c2s1
InChIInChI=1S/C18H11N3O2S3/c1-24-18-20-11-7-6-10-14(15(11)26-18)25-17(19-10)21-16(22)13-8-9-4-2-3-5-12(9)23-13/h2-8H,1H3,(H,19,21,22)
InChIKeyRJCYUTXEJPLJSS-UHFFFAOYSA-N
MW397.51 g/mol
LogP5.63
Rot. Bonds3

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

N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide (PubChem CID 8718116) has the molecular formula C18H11N3O2S3 and a molecular weight of 397.51 g/mol. Its IUPAC name is N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide
PubChem CID8718116
Molecular FormulaC18H11N3O2S3
Molecular Weight397.51 g/mol
Exact Mass397.00
IUPAC NameN-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide
SMILESCSc1nc2ccc3nc(NC(=O)c4cc5ccccc5o4)sc3c2s1
InChIInChI=1S/C18H11N3O2S3/c1-24-18-20-11-7-6-10-14(15(11)26-18)25-17(19-10)21-16(22)13-8-9-4-2-3-5-12(9)23-13/h2-8H,1H3,(H,19,21,22)
InChIKeyRJCYUTXEJPLJSS-UHFFFAOYSA-N
XLogP5.63
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8718281
3-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1,2-oxazole-5-carboxamide
CID 16879825
2-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5159938
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-phenylacetamide
CID 5085616
N-(6-propoxy-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 19213740
2-chloro-6-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601780
1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)imidazole-2-carboxamide
CID 90601810
4-cyano-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 4651889
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1H-imidazole-2-carboxamide
CID 90606278
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601782
N-(2-methyl-1,3-thiazol-5-yl)-1-benzofuran-2-carboxamide
CID 122157547
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 8718110

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide (CID 8718116) is N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide is CSc1nc2ccc3nc(NC(=O)c4cc5ccccc5o4)sc3c2s1.
What is the InChIKey of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide?
The InChIKey is RJCYUTXEJPLJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2S3/c1-24-18-20-11-7-6-10-14(15(11)26-18)25-17(19-10)21-16(22)13-8-9-4-2-3-5-12(9)23-13/h2-8H,1H3,(H,19,21,22).
What are the key properties of N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide?
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-1-benzofuran-2-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8718116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).