2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol

C17H15ClFN3OS — CID 133451932

IUPAC2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESOC(CNc1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H15ClFN3OS/c18-13-7-6-12(9-14(13)19)15(23)10-20-17-22-21-16(24-17)8-11-4-2-1-3-5-11/h1-7,9,15,23H,8,10H2,(H,20,22)
InChIKeyQLCMIGBZOOSZJP-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.07
Rot. Bonds6

About 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol

2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol (PubChem CID 133451932) has the molecular formula C17H15ClFN3OS and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
PubChem CID133451932
Molecular FormulaC17H15ClFN3OS
Molecular Weight363.85 g/mol
Exact Mass363.06
IUPAC Name2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESOC(CNc1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H15ClFN3OS/c18-13-7-6-12(9-14(13)19)15(23)10-20-17-22-21-16(24-17)8-11-4-2-1-3-5-11/h1-7,9,15,23H,8,10H2,(H,20,22)
InChIKeyQLCMIGBZOOSZJP-UHFFFAOYSA-N
XLogP4.07
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol with MolForge

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

Launch Full Analysis

Related Compounds

(3-Chloro-4-fluorophenyl)-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)methanol
CID 71447382
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 109891985
1-[2-(4-Chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 110906312
1-[2-(2-Chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111453262
1-Phenyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 114448076
1-(2,6-Difluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 132479073
1-(2-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133351558
1-(4-Chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133411931
1-(4-Chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133412046
1-(4-Chloro-3-fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133430856
2-[(5-Tert-butyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
CID 133430922
1-(4-Chloro-3-fluorophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133430940

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The IUPAC name of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol (CID 133451932) is 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol is OC(CNc1nnc(Cc2ccccc2)s1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The InChIKey is QLCMIGBZOOSZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3OS/c18-13-7-6-12(9-14(13)19)15(23)10-20-17-22-21-16(24-17)8-11-4-2-1-3-5-11/h1-7,9,15,23H,8,10H2,(H,20,22).
What are the key properties of 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol has a molecular weight of 363.85 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 133451932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).