5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione

C16H14ClF3N2O2S2 — CID 135649237

IUPAC5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2cc(C(F)(F)F)ccc2Cl)sc(=S)n1CC1CCCO1
InChIInChI=1S/C16H14ClF3N2O2S2/c17-11-4-3-9(16(18,19)20)6-12(11)21-7-13-14(23)22(15(25)26-13)8-10-2-1-5-24-10/h3-4,6-7,10,23H,1-2,5,8H2/b21-7+
InChIKeyPMPXIJYAWKDKIL-QPSGOUHRSA-N
MW422.88 g/mol
LogP5.59
Rot. Bonds4

About 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione

5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione (PubChem CID 135649237) has the molecular formula C16H14ClF3N2O2S2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione
PubChem CID135649237
Molecular FormulaC16H14ClF3N2O2S2
Molecular Weight422.88 g/mol
Exact Mass422.01
IUPAC Name5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2cc(C(F)(F)F)ccc2Cl)sc(=S)n1CC1CCCO1
InChIInChI=1S/C16H14ClF3N2O2S2/c17-11-4-3-9(16(18,19)20)6-12(11)21-7-13-14(23)22(15(25)26-13)8-10-2-1-5-24-10/h3-4,6-7,10,23H,1-2,5,8H2/b21-7+
InChIKeyPMPXIJYAWKDKIL-QPSGOUHRSA-N
XLogP5.59
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.88
LogP ≤ 55.59
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 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione?
The IUPAC name of 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione (CID 135649237) is 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione is Oc1c(/C=N/c2cc(C(F)(F)F)ccc2Cl)sc(=S)n1CC1CCCO1.
What is the InChIKey of 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione?
The InChIKey is PMPXIJYAWKDKIL-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2S2/c17-11-4-3-9(16(18,19)20)6-12(11)21-7-13-14(23)22(15(25)26-13)8-10-2-1-5-24-10/h3-4,6-7,10,23H,1-2,5,8H2/b21-7+.
What are the key properties of 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione?
5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione has a molecular weight of 422.88 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 135649237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).