methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate

C18H13F3N2O2S — CID 66939699

IUPACmethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nnc(-c3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-25-17(24)12-7-5-11(6-8-12)9-15-22-23-16(26-15)13-3-2-4-14(10-13)18(19,20)21/h2-8,10H,9H2,1H3
InChIKeyQPTYWDYTLGNXEV-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.60
Rot. Bonds4

About methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate

methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate (PubChem CID 66939699) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
PubChem CID66939699
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Namemethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nnc(-c3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-25-17(24)12-7-5-11(6-8-12)9-15-22-23-16(26-15)13-3-2-4-14(10-13)18(19,20)21/h2-8,10H,9H2,1H3
InChIKeyQPTYWDYTLGNXEV-UHFFFAOYSA-N
XLogP4.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 139271005
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
methyl 2-amino-4-[2-(5-phenyl-1,3,4-thiadiazol-2-yl)acetyl]benzoate
CID 146872756
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
CID 138586634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate (CID 66939699) is methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2nnc(-c3cccc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
The InChIKey is QPTYWDYTLGNXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-25-17(24)12-7-5-11(6-8-12)9-15-22-23-16(26-15)13-3-2-4-14(10-13)18(19,20)21/h2-8,10H,9H2,1H3.
What are the key properties of methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate has a molecular weight of 378.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate is sourced from PubChem (CID 66939699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).