4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol

C14H13ClF3NOS2 — CID 154167525

IUPAC4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol
SMILESOCCCCc1cnc(Sc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C14H13ClF3NOS2/c15-11-5-4-9(14(16,17)18)7-12(11)22-13-19-8-10(21-13)3-1-2-6-20/h4-5,7-8,20H,1-3,6H2
InChIKeyJDVJFTLDYJDRBU-UHFFFAOYSA-N
MW367.85 g/mol
LogP5.28
Rot. Bonds6

About 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol

4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol (PubChem CID 154167525) has the molecular formula C14H13ClF3NOS2 and a molecular weight of 367.85 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol
PubChem CID154167525
Molecular FormulaC14H13ClF3NOS2
Molecular Weight367.85 g/mol
Exact Mass367.01
IUPAC Name4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol
SMILESOCCCCc1cnc(Sc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C14H13ClF3NOS2/c15-11-5-4-9(14(16,17)18)7-12(11)22-13-19-8-10(21-13)3-1-2-6-20/h4-5,7-8,20H,1-3,6H2
InChIKeyJDVJFTLDYJDRBU-UHFFFAOYSA-N
XLogP5.28
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate
CID 174509444
2-(2-chloro-4-methylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanol
CID 106867992
1-[2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,3-thiazol-5-yl]butan-1-ol
CID 140558293
(2S,4R)-2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-4-(1H-pyrazol-5-yl)butan-1-ol
CID 150530429
2-(2,4-dichlorophenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanol
CID 105086791
3-[2-[2-chloro-5-(trifluoromethyl)anilino]phenyl]propan-1-ol
CID 142657736
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
5-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-fluoroaniline
CID 14517537
(3,4-dichlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 105077091
3-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]propan-1-ol
CID 115089682
3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 155925897
N-methyl-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115091957

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol?
The IUPAC name of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol (CID 154167525) is 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol.
What is the SMILES notation for 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol?
The canonical SMILES for 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol is OCCCCc1cnc(Sc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol?
The InChIKey is JDVJFTLDYJDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NOS2/c15-11-5-4-9(14(16,17)18)7-12(11)22-13-19-8-10(21-13)3-1-2-6-20/h4-5,7-8,20H,1-3,6H2.
What are the key properties of 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol?
4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol has a molecular weight of 367.85 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol is sourced from PubChem (CID 154167525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).