2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide

C13H13N3OS2 — CID 18167926

IUPAC2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc[nH]c1=S
InChIInChI=1S/C13H13N3OS2/c17-11(8-4-3-7-14-12(8)18)16-13-15-9-5-1-2-6-10(9)19-13/h3-4,7H,1-2,5-6H2,(H,14,18)(H,15,16,17)
InChIKeyMUGNXFKDKVWURN-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.33
Rot. Bonds2

About 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide

2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide (PubChem CID 18167926) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide
PubChem CID18167926
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc[nH]c1=S
InChIInChI=1S/C13H13N3OS2/c17-11(8-4-3-7-14-12(8)18)16-13-15-9-5-1-2-6-10(9)19-13/h3-4,7H,1-2,5-6H2,(H,14,18)(H,15,16,17)
InChIKeyMUGNXFKDKVWURN-UHFFFAOYSA-N
XLogP3.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide?
The IUPAC name of 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide (CID 18167926) is 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide?
The InChIKey is MUGNXFKDKVWURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c17-11(8-4-3-7-14-12(8)18)16-13-15-9-5-1-2-6-10(9)19-13/h3-4,7H,1-2,5-6H2,(H,14,18)(H,15,16,17).
What are the key properties of 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide?
2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 18167926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).