1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C38H26BrF9N2O5S2 — CID 123949744

IUPAC1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)S/C(=C\c3cccc(C(F)(F)F)c3)C2=O)cc1.FC(F)(F)Oc1ccc(CBr)cc1.O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C19H14F3NO2S.C11H6F3NO2S.C8H6BrF3O/c1-12-5-7-13(8-6-12)11-23-17(24)16(26-18(23)25)10-14-3-2-4-15(9-14)19(20,21)22;12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12/h2-10H,11H2,1H3;1-5H,(H,15,16,17);1-4H,5H2/b16-10-;8-5-;
InChIKeySPNXFQRHIDIGJC-UFLCJWIDSA-N
MW905.65 g/mol
LogP11.76
Rot. Bonds6

About 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123949744) has the molecular formula C38H26BrF9N2O5S2 and a molecular weight of 905.65 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123949744
Molecular FormulaC38H26BrF9N2O5S2
Molecular Weight905.65 g/mol
Exact Mass904.03
IUPAC Name1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CN2C(=O)S/C(=C\c3cccc(C(F)(F)F)c3)C2=O)cc1.FC(F)(F)Oc1ccc(CBr)cc1.O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C19H14F3NO2S.C11H6F3NO2S.C8H6BrF3O/c1-12-5-7-13(8-6-12)11-23-17(24)16(26-18(23)25)10-14-3-2-4-15(9-14)19(20,21)22;12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12/h2-10H,11H2,1H3;1-5H,(H,15,16,17);1-4H,5H2/b16-10-;8-5-;
InChIKeySPNXFQRHIDIGJC-UFLCJWIDSA-N
XLogP11.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.65
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74403639
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664986
(5E)-3-[(4-methylphenyl)methyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664987
3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1361730
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124546358
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74949269

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123949744) is 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C\c3cccc(C(F)(F)F)c3)C2=O)cc1.FC(F)(F)Oc1ccc(CBr)cc1.O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SPNXFQRHIDIGJC-UFLCJWIDSA-N. The full InChI is InChI=1S/C19H14F3NO2S.C11H6F3NO2S.C8H6BrF3O/c1-12-5-7-13(8-6-12)11-23-17(24)16(26-18(23)25)10-14-3-2-4-15(9-14)19(20,21)22;12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8;9-5-6-1-3-7(4-2-6)13-8(10,11)12/h2-10H,11H2,1H3;1-5H,(H,15,16,17);1-4H,5H2/b16-10-;8-5-;.
What are the key properties of 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 905.65 g/mol, XLogP of 11.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(trifluoromethoxy)benzene;(5Z)-3-[(4-methylphenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123949744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).