3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione

C15H12N2O3S2 — CID 135649497

IUPAC3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione
SMILESOc1cccc(/N=C/c2sc(=S)n(Cc3ccco3)c2O)c1
InChIInChI=1S/C15H12N2O3S2/c18-11-4-1-3-10(7-11)16-8-13-14(19)17(15(21)22-13)9-12-5-2-6-20-12/h1-8,18-19H,9H2/b16-8+
InChIKeyAFEGMVRUBMBFAO-LZYBPNLTSA-N
MW332.41 g/mol
LogP4.08
Rot. Bonds4

About 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione

3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione (PubChem CID 135649497) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione
PubChem CID135649497
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione
SMILESOc1cccc(/N=C/c2sc(=S)n(Cc3ccco3)c2O)c1
InChIInChI=1S/C15H12N2O3S2/c18-11-4-1-3-10(7-11)16-8-13-14(19)17(15(21)22-13)9-12-5-2-6-20-12/h1-8,18-19H,9H2/b16-8+
InChIKeyAFEGMVRUBMBFAO-LZYBPNLTSA-N
XLogP4.08
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione (CID 135649497) is 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione is Oc1cccc(/N=C/c2sc(=S)n(Cc3ccco3)c2O)c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The InChIKey is AFEGMVRUBMBFAO-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c18-11-4-1-3-10(7-11)16-8-13-14(19)17(15(21)22-13)9-12-5-2-6-20-12/h1-8,18-19H,9H2/b16-8+.
What are the key properties of 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione has a molecular weight of 332.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135649497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).