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

C20H15N3O2S2 — CID 2550657

IUPAC2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C20H15N3O2S2/c1-26-19-15(8-5-11-21-19)18(24)23-20-22-16-10-9-14(12-17(16)27-20)25-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,23,24)
InChIKeyNSDVENHAEMFISB-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.46
Rot. Bonds5

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

2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 2550657) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
PubChem CID2550657
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIInChI=1S/C20H15N3O2S2/c1-26-19-15(8-5-11-21-19)18(24)23-20-22-16-10-9-14(12-17(16)27-20)25-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,23,24)
InChIKeyNSDVENHAEMFISB-UHFFFAOYSA-N
XLogP5.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 2550657) is 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1.
What is the InChIKey of 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is NSDVENHAEMFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-26-19-15(8-5-11-21-19)18(24)23-20-22-16-10-9-14(12-17(16)27-20)25-13-6-3-2-4-7-13/h2-12H,1H3,(H,22,23,24).
What are the key properties of 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 2550657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).