N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide

C17H12N2O2S2 — CID 2308007

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1
InChIInChI=1S/C17H12N2O2S2/c1-22-17-19-12-7-6-11(9-15(12)23-17)18-16(20)14-8-10-4-2-3-5-13(10)21-14/h2-9H,1H3,(H,18,20)
InChIKeyPAEMUPAAAZAEMO-UHFFFAOYSA-N
MW340.43 g/mol
LogP5.02
Rot. Bonds3

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide (PubChem CID 2308007) has the molecular formula C17H12N2O2S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide
PubChem CID2308007
Molecular FormulaC17H12N2O2S2
Molecular Weight340.43 g/mol
Exact Mass340.03
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide
SMILESCSc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1
InChIInChI=1S/C17H12N2O2S2/c1-22-17-19-12-7-6-11(9-15(12)23-17)18-16(20)14-8-10-4-2-3-5-13(10)21-14/h2-9H,1H3,(H,18,20)
InChIKeyPAEMUPAAAZAEMO-UHFFFAOYSA-N
XLogP5.02
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide (CID 2308007) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide is CSc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide?
The InChIKey is PAEMUPAAAZAEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S2/c1-22-17-19-12-7-6-11(9-15(12)23-17)18-16(20)14-8-10-4-2-3-5-13(10)21-14/h2-9H,1H3,(H,18,20).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2308007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).