(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione

C18H19Br2NO3S — CID 24827648

IUPAC(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)CCCCC1
InChIInChI=1S/C18H19Br2NO3S/c1-18(5-3-2-4-6-18)10-21-16(23)14(25-17(21)24)9-11-7-12(19)15(22)13(20)8-11/h7-9,22H,2-6,10H2,1H3/b14-9-
InChIKeyNPEVASITUZUIKK-ZROIWOOFSA-N
MW489.23 g/mol
LogP5.92
Rot. Bonds3

About (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 24827648) has the molecular formula C18H19Br2NO3S and a molecular weight of 489.23 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID24827648
Molecular FormulaC18H19Br2NO3S
Molecular Weight489.23 g/mol
Exact Mass486.95
IUPAC Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)CCCCC1
InChIInChI=1S/C18H19Br2NO3S/c1-18(5-3-2-4-6-18)10-21-16(23)14(25-17(21)24)9-11-7-12(19)15(22)13(20)8-11/h7-9,22H,2-6,10H2,1H3/b14-9-
InChIKeyNPEVASITUZUIKK-ZROIWOOFSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.23
LogP ≤ 55.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione (CID 24827648) is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione is CC1(CN2C(=O)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)CCCCC1.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NPEVASITUZUIKK-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H19Br2NO3S/c1-18(5-3-2-4-6-18)10-21-16(23)14(25-17(21)24)9-11-7-12(19)15(22)13(20)8-11/h7-9,22H,2-6,10H2,1H3/b14-9-.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 489.23 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-[(1-methylcyclohexyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24827648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).