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

C16H14N2O3S2 — CID 135634010

IUPAC3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione
SMILESCOc1ccccc1/N=C/c1sc(=S)n(Cc2ccco2)c1O
InChIInChI=1S/C16H14N2O3S2/c1-20-13-7-3-2-6-12(13)17-9-14-15(19)18(16(22)23-14)10-11-5-4-8-21-11/h2-9,19H,10H2,1H3/b17-9+
InChIKeyWSYULHJNIMMNDZ-RQZCQDPDSA-N
MW346.43 g/mol
LogP4.39
Rot. Bonds5

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

3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione (PubChem CID 135634010) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione
PubChem CID135634010
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione
SMILESCOc1ccccc1/N=C/c1sc(=S)n(Cc2ccco2)c1O
InChIInChI=1S/C16H14N2O3S2/c1-20-13-7-3-2-6-12(13)17-9-14-15(19)18(16(22)23-14)10-11-5-4-8-21-11/h2-9,19H,10H2,1H3/b17-9+
InChIKeyWSYULHJNIMMNDZ-RQZCQDPDSA-N
XLogP4.39
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione (CID 135634010) is 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione is COc1ccccc1/N=C/c1sc(=S)n(Cc2ccco2)c1O.
What is the InChIKey of 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
The InChIKey is WSYULHJNIMMNDZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-20-13-7-3-2-6-12(13)17-9-14-15(19)18(16(22)23-14)10-11-5-4-8-21-11/h2-9,19H,10H2,1H3/b17-9+.
What are the key properties of 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione?
3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione has a molecular weight of 346.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135634010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).