5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C19H13F3N2O4S3 — CID 4049562

IUPAC5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2O4S3/c20-19(21,22)12-2-1-3-13(10-12)23-17(26)16(31-18(23)29)9-11-4-5-15(30-7-6-25)14(8-11)24(27)28/h1-5,8-10,25H,6-7H2
InChIKeyVOKMQCMAAXACIK-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.10
Rot. Bonds6

About 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 4049562) has the molecular formula C19H13F3N2O4S3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID4049562
Molecular FormulaC19H13F3N2O4S3
Molecular Weight486.52 g/mol
Exact Mass486.00
IUPAC Name5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2O4S3/c20-19(21,22)12-2-1-3-13(10-12)23-17(26)16(31-18(23)29)9-11-4-5-15(30-7-6-25)14(8-11)24(27)28/h1-5,8-10,25H,6-7H2
InChIKeyVOKMQCMAAXACIK-UHFFFAOYSA-N
XLogP5.10
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 4049562) is 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is VOKMQCMAAXACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4S3/c20-19(21,22)12-2-1-3-13(10-12)23-17(26)16(31-18(23)29)9-11-4-5-15(30-7-6-25)14(8-11)24(27)28/h1-5,8-10,25H,6-7H2.
What are the key properties of 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 486.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).