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

C15H17N3O2S2 — CID 2927040

IUPAC4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C15H17N3O2S2/c16-13-12(14(19)17-9-11-7-4-8-20-11)22-15(21)18(13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H,17,19)
InChIKeyHIZMHZJVBVKXFK-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.76
Rot. Bonds4

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

4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 2927040) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID2927040
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESNc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C15H17N3O2S2/c16-13-12(14(19)17-9-11-7-4-8-20-11)22-15(21)18(13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H,17,19)
InChIKeyHIZMHZJVBVKXFK-UHFFFAOYSA-N
XLogP2.76
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.76
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-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 2927040) is 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1.
What is the InChIKey of 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is HIZMHZJVBVKXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c16-13-12(14(19)17-9-11-7-4-8-20-11)22-15(21)18(13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H,17,19).
What are the key properties of 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(oxolan-2-ylmethyl)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2927040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).