(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C24H23Br2NO3S — CID 126144620

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C24H23Br2NO3S/c25-19-11-18(12-20(26)22(19)30-15-17-9-5-2-6-10-17)13-21-23(28)27(24(29)31-21)14-16-7-3-1-4-8-16/h2,5-6,9-13,16H,1,3-4,7-8,14-15H2/b21-13+
InChIKeyZZQWHDHZWIOVFB-FYJGNVAPSA-N
MW565.33 g/mol
LogP7.41
Rot. Bonds6

About (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126144620) has the molecular formula C24H23Br2NO3S and a molecular weight of 565.33 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126144620
Molecular FormulaC24H23Br2NO3S
Molecular Weight565.33 g/mol
Exact Mass562.98
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C24H23Br2NO3S/c25-19-11-18(12-20(26)22(19)30-15-17-9-5-2-6-10-17)13-21-23(28)27(24(29)31-21)14-16-7-3-1-4-8-16/h2,5-6,9-13,16H,1,3-4,7-8,14-15H2/b21-13+
InChIKeyZZQWHDHZWIOVFB-FYJGNVAPSA-N
XLogP7.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.33
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126129312
(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126154606
(5E)-3-(cyclohexylmethyl)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139684
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126131252
(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137646
(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143484
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126142606
(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140702
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126136056
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668220
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124662987

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126144620) is (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C(=O)N1CC1CCCCC1.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZZQWHDHZWIOVFB-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H23Br2NO3S/c25-19-11-18(12-20(26)22(19)30-15-17-9-5-2-6-10-17)13-21-23(28)27(24(29)31-21)14-16-7-3-1-4-8-16/h2,5-6,9-13,16H,1,3-4,7-8,14-15H2/b21-13+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 565.33 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126144620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).