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

C15H18N2O2S2 — CID 135914975

IUPAC4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione
SMILESCC(C)CCn1c(O)c(/C=N/c2cccc(O)c2)sc1=S
InChIInChI=1S/C15H18N2O2S2/c1-10(2)6-7-17-14(19)13(21-15(17)20)9-16-11-4-3-5-12(18)8-11/h3-5,8-10,18-19H,6-7H2,1-2H3/b16-9+
InChIKeyWFOQWHFTJPAMQC-CXUHLZMHSA-N
MW322.46 g/mol
LogP4.49
Rot. Bonds5

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

4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione (PubChem CID 135914975) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione
PubChem CID135914975
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione
SMILESCC(C)CCn1c(O)c(/C=N/c2cccc(O)c2)sc1=S
InChIInChI=1S/C15H18N2O2S2/c1-10(2)6-7-17-14(19)13(21-15(17)20)9-16-11-4-3-5-12(18)8-11/h3-5,8-10,18-19H,6-7H2,1-2H3/b16-9+
InChIKeyWFOQWHFTJPAMQC-CXUHLZMHSA-N
XLogP4.49
TPSA57.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
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 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione (CID 135914975) is 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione is CC(C)CCn1c(O)c(/C=N/c2cccc(O)c2)sc1=S.
What is the InChIKey of 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione?
The InChIKey is WFOQWHFTJPAMQC-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-10(2)6-7-17-14(19)13(21-15(17)20)9-16-11-4-3-5-12(18)8-11/h3-5,8-10,18-19H,6-7H2,1-2H3/b16-9+.
What are the key properties of 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione?
4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione has a molecular weight of 322.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-3-(3-methylbutyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 135914975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).