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

C16H11FN2OS2 — CID 3845684

IUPAC3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H11FN2OS2/c17-11-6-8-13(9-7-11)19-15(20)14(22-16(19)21)10-18-12-4-2-1-3-5-12/h1-10,20H/b18-10+
InChIKeyMBOUFJNKYGKSBH-VCHYOVAHSA-N
MW330.41 g/mol
LogP4.86
Rot. Bonds3

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

3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione (PubChem CID 3845684) has the molecular formula C16H11FN2OS2 and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
PubChem CID3845684
Molecular FormulaC16H11FN2OS2
Molecular Weight330.41 g/mol
Exact Mass330.03
IUPAC Name3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H11FN2OS2/c17-11-6-8-13(9-7-11)19-15(20)14(22-16(19)21)10-18-12-4-2-1-3-5-12/h1-10,20H/b18-10+
InChIKeyMBOUFJNKYGKSBH-VCHYOVAHSA-N
XLogP4.86
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione (CID 3845684) is 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccccc2)sc(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
The InChIKey is MBOUFJNKYGKSBH-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H11FN2OS2/c17-11-6-8-13(9-7-11)19-15(20)14(22-16(19)21)10-18-12-4-2-1-3-5-12/h1-10,20H/b18-10+.
What are the key properties of 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione?
3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione has a molecular weight of 330.41 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-hydroxy-5-(phenyliminomethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 3845684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).