(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H14F3N3O4S2 — CID 121395607

IUPAC(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(OC(F)(F)F)cc4[nH]3)o2)C1=O
InChIInChI=1S/C19H14F3N3O4S2/c1-9(2)25-16(26)14(30-18(25)27)8-10-4-6-15(28-10)31-17-23-12-5-3-11(7-13(12)24-17)29-19(20,21)22/h3-9H,1-2H3,(H,23,24)/b14-8-
InChIKeyHUZSXRRGKVHRLD-ZSOIEALJSA-N
MW469.47 g/mol
LogP5.65
Rot. Bonds5

About (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 121395607) has the molecular formula C19H14F3N3O4S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID121395607
Molecular FormulaC19H14F3N3O4S2
Molecular Weight469.47 g/mol
Exact Mass469.04
IUPAC Name(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(OC(F)(F)F)cc4[nH]3)o2)C1=O
InChIInChI=1S/C19H14F3N3O4S2/c1-9(2)25-16(26)14(30-18(25)27)8-10-4-6-15(28-10)31-17-23-12-5-3-11(7-13(12)24-17)29-19(20,21)22/h3-9H,1-2H3,(H,23,24)/b14-8-
InChIKeyHUZSXRRGKVHRLD-ZSOIEALJSA-N
XLogP5.65
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 121395607) is (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(OC(F)(F)F)cc4[nH]3)o2)C1=O.
What is the InChIKey of (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HUZSXRRGKVHRLD-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H14F3N3O4S2/c1-9(2)25-16(26)14(30-18(25)27)8-10-4-6-15(28-10)31-17-23-12-5-3-11(7-13(12)24-17)29-19(20,21)22/h3-9H,1-2H3,(H,23,24)/b14-8-.
What are the key properties of (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 469.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).