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

C19H14F3N3O3S2 — CID 121395564

IUPAC(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(C(F)(F)F)cc4[nH]3)o2)C1=O
InChIInChI=1S/C19H14F3N3O3S2/c1-9(2)25-16(26)14(29-18(25)27)8-11-4-6-15(28-11)30-17-23-12-5-3-10(19(20,21)22)7-13(12)24-17/h3-9H,1-2H3,(H,23,24)/b14-8-
InChIKeyBCHBNZAEIMYMSI-ZSOIEALJSA-N
MW453.47 g/mol
LogP5.77
Rot. Bonds4

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

(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 121395564) has the molecular formula C19H14F3N3O3S2 and a molecular weight of 453.47 g/mol. Its IUPAC name is (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID121395564
Molecular FormulaC19H14F3N3O3S2
Molecular Weight453.47 g/mol
Exact Mass453.04
IUPAC Name(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(C(F)(F)F)cc4[nH]3)o2)C1=O
InChIInChI=1S/C19H14F3N3O3S2/c1-9(2)25-16(26)14(29-18(25)27)8-11-4-6-15(28-11)30-17-23-12-5-3-10(19(20,21)22)7-13(12)24-17/h3-9H,1-2H3,(H,23,24)/b14-8-
InChIKeyBCHBNZAEIMYMSI-ZSOIEALJSA-N
XLogP5.77
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)-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-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 121395564) is (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)cc4[nH]3)o2)C1=O.
What is the InChIKey of (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BCHBNZAEIMYMSI-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H14F3N3O3S2/c1-9(2)25-16(26)14(29-18(25)27)8-11-4-6-15(28-11)30-17-23-12-5-3-10(19(20,21)22)7-13(12)24-17/h3-9H,1-2H3,(H,23,24)/b14-8-.
What are the key properties of (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.47 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).