(2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

C18H12F3N3OS2 — CID 139070224

IUPAC(2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2ccccc2)N1c1nnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H12F3N3OS2/c19-18(20,21)13-8-4-7-12(9-13)15-22-23-17(27-15)24-14(25)10-26-16(24)11-5-2-1-3-6-11/h1-9,16H,10H2/t16-/m0/s1
InChIKeyAHJPVRSQAXCOMR-INIZCTEOSA-N
MW407.44 g/mol
LogP5.00
Rot. Bonds3

About (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one

(2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (PubChem CID 139070224) has the molecular formula C18H12F3N3OS2 and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
PubChem CID139070224
Molecular FormulaC18H12F3N3OS2
Molecular Weight407.44 g/mol
Exact Mass407.04
IUPAC Name(2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2ccccc2)N1c1nnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C18H12F3N3OS2/c19-18(20,21)13-8-4-7-12(9-13)15-22-23-17(27-15)24-14(25)10-26-16(24)11-5-2-1-3-6-11/h1-9,16H,10H2/t16-/m0/s1
InChIKeyAHJPVRSQAXCOMR-INIZCTEOSA-N
XLogP5.00
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
CID 10524075
2-(4-chlorophenyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 10761913
3-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
CID 135419304
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 25071743
2-(3-hydroxyphenyl)-3-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
CID 135439612
2-(2-chlorophenyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 24796558
3-[4-(benzenesulfonyl)phenyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 25069515
3-naphthalen-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5194516
(2R)-3-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 139069698
2-(3-phenoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4220193
2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 3865771
2-(3-fluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 72734685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one (CID 139070224) is (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is O=C1CS[C@@H](c2ccccc2)N1c1nnc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
The InChIKey is AHJPVRSQAXCOMR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12F3N3OS2/c19-18(20,21)13-8-4-7-12(9-13)15-22-23-17(27-15)24-14(25)10-26-16(24)11-5-2-1-3-6-11/h1-9,16H,10H2/t16-/m0/s1.
What are the key properties of (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one?
(2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 407.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 139070224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).