3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol

C15H16ClF3N2OS2 — CID 143247534

IUPAC3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol
SMILESCCC(O)(CC)c1csc(NSc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H16ClF3N2OS2/c1-3-14(22,4-2)12-8-23-13(20-12)21-24-11-6-5-9(7-10(11)16)15(17,18)19/h5-8,22H,3-4H2,1-2H3,(H,20,21)
InChIKeyHDJVTVNNOVTPQY-UHFFFAOYSA-N
MW396.89 g/mol
LogP5.94
Rot. Bonds6

About 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol

3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol (PubChem CID 143247534) has the molecular formula C15H16ClF3N2OS2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol
PubChem CID143247534
Molecular FormulaC15H16ClF3N2OS2
Molecular Weight396.89 g/mol
Exact Mass396.03
IUPAC Name3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol
SMILESCCC(O)(CC)c1csc(NSc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C15H16ClF3N2OS2/c1-3-14(22,4-2)12-8-23-13(20-12)21-24-11-6-5-9(7-10(11)16)15(17,18)19/h5-8,22H,3-4H2,1-2H3,(H,20,21)
InChIKeyHDJVTVNNOVTPQY-UHFFFAOYSA-N
XLogP5.94
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.89
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol?
The IUPAC name of 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol (CID 143247534) is 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol.
What is the SMILES notation for 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol?
The canonical SMILES for 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol is CCC(O)(CC)c1csc(NSc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol?
The InChIKey is HDJVTVNNOVTPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2OS2/c1-3-14(22,4-2)12-8-23-13(20-12)21-24-11-6-5-9(7-10(11)16)15(17,18)19/h5-8,22H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol?
3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol has a molecular weight of 396.89 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylamino]-1,3-thiazol-4-yl]pentan-3-ol is sourced from PubChem (CID 143247534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).