3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione

C15H12N2O2S2 — CID 137249174

IUPAC3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccco1
InChIInChI=1S/C15H12N2O2S2/c18-14-13(9-16-11-5-2-1-3-6-11)21-15(20)17(14)10-12-7-4-8-19-12/h1-9,18H,10H2/b16-9+
InChIKeyJKHTWSKAKBJUSR-CXUHLZMHSA-N
MW316.41 g/mol
LogP4.38
Rot. Bonds4

About 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione

3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione (PubChem CID 137249174) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
PubChem CID137249174
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccco1
InChIInChI=1S/C15H12N2O2S2/c18-14-13(9-16-11-5-2-1-3-6-11)21-15(20)17(14)10-12-7-4-8-19-12/h1-9,18H,10H2/b16-9+
InChIKeyJKHTWSKAKBJUSR-CXUHLZMHSA-N
XLogP4.38
TPSA50.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione (CID 137249174) is 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The InChIKey is JKHTWSKAKBJUSR-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c18-14-13(9-16-11-5-2-1-3-6-11)21-15(20)17(14)10-12-7-4-8-19-12/h1-9,18H,10H2/b16-9+.
What are the key properties of 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione has a molecular weight of 316.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 137249174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).