(2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione

C25H16F3NO3S — CID 170175259

IUPAC(2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione
SMILESCCc1cc2c(cc1C)C(=O)/C(=C\c1cc3sc(-c4ccc(C(F)(F)F)cc4)nc3o1)C2=O
InChIInChI=1S/C25H16F3NO3S/c1-3-13-9-18-17(8-12(13)2)21(30)19(22(18)31)10-16-11-20-23(32-16)29-24(33-20)14-4-6-15(7-5-14)25(26,27)28/h4-11H,3H2,1-2H3/b19-10+
InChIKeyINDFLRZRJMZARC-VXLYETTFSA-N
MW467.47 g/mol
LogP6.91
Rot. Bonds3

About (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione

(2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione (PubChem CID 170175259) has the molecular formula C25H16F3NO3S and a molecular weight of 467.47 g/mol. Its IUPAC name is (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name(2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione
PubChem CID170175259
Molecular FormulaC25H16F3NO3S
Molecular Weight467.47 g/mol
Exact Mass467.08
IUPAC Name(2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione
SMILESCCc1cc2c(cc1C)C(=O)/C(=C\c1cc3sc(-c4ccc(C(F)(F)F)cc4)nc3o1)C2=O
InChIInChI=1S/C25H16F3NO3S/c1-3-13-9-18-17(8-12(13)2)21(30)19(22(18)31)10-16-11-20-23(32-16)29-24(33-20)14-4-6-15(7-5-14)25(26,27)28/h4-11H,3H2,1-2H3/b19-10+
InChIKeyINDFLRZRJMZARC-VXLYETTFSA-N
XLogP6.91
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione?
The IUPAC name of (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione (CID 170175259) is (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione?
The canonical SMILES for (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione is CCc1cc2c(cc1C)C(=O)/C(=C\c1cc3sc(-c4ccc(C(F)(F)F)cc4)nc3o1)C2=O.
What is the InChIKey of (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione?
The InChIKey is INDFLRZRJMZARC-VXLYETTFSA-N. The full InChI is InChI=1S/C25H16F3NO3S/c1-3-13-9-18-17(8-12(13)2)21(30)19(22(18)31)10-16-11-20-23(32-16)29-24(33-20)14-4-6-15(7-5-14)25(26,27)28/h4-11H,3H2,1-2H3/b19-10+.
What are the key properties of (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione?
(2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione has a molecular weight of 467.47 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-ethyl-6-methyl-2-[[2-[4-(trifluoromethyl)phenyl]furo[2,3-d][1,3]thiazol-5-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 170175259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).