4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C16H14N4OS2 — CID 698207

IUPAC4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C16H14N4OS2/c17-14-13(15(21)19-10-11-5-4-8-18-9-11)23-16(22)20(14)12-6-2-1-3-7-12/h1-9H,10,17H2,(H,19,21)
InChIKeyIZHWDKBLHYJPOP-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.18
Rot. Bonds4

About 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 698207) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID698207
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C16H14N4OS2/c17-14-13(15(21)19-10-11-5-4-8-18-9-11)23-16(22)20(14)12-6-2-1-3-7-12/h1-9H,10,17H2,(H,19,21)
InChIKeyIZHWDKBLHYJPOP-UHFFFAOYSA-N
XLogP3.18
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 698207) is 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is Nc1c(C(=O)NCc2cccnc2)sc(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is IZHWDKBLHYJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS2/c17-14-13(15(21)19-10-11-5-4-8-18-9-11)23-16(22)20(14)12-6-2-1-3-7-12/h1-9H,10,17H2,(H,19,21).
What are the key properties of 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-phenyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 698207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).