(5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H16BrNO3S — CID 118729657

IUPAC(5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCCc3ccccc3)c(Br)c2)S1
InChIInChI=1S/C19H16BrNO3S/c20-15-11-14(12-17-18(22)21-19(23)25-17)8-9-16(15)24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22,23)/b17-12-
InChIKeyWKMYKLPTESHNIX-ATVHPVEESA-N
MW418.31 g/mol
LogP4.78
Rot. Bonds6

About (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118729657) has the molecular formula C19H16BrNO3S and a molecular weight of 418.31 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118729657
Molecular FormulaC19H16BrNO3S
Molecular Weight418.31 g/mol
Exact Mass417.00
IUPAC Name(5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCCc3ccccc3)c(Br)c2)S1
InChIInChI=1S/C19H16BrNO3S/c20-15-11-14(12-17-18(22)21-19(23)25-17)8-9-16(15)24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22,23)/b17-12-
InChIKeyWKMYKLPTESHNIX-ATVHPVEESA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118729657) is (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCCc3ccccc3)c(Br)c2)S1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WKMYKLPTESHNIX-ATVHPVEESA-N. The full InChI is InChI=1S/C19H16BrNO3S/c20-15-11-14(12-17-18(22)21-19(23)25-17)8-9-16(15)24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22,23)/b17-12-.
What are the key properties of (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.31 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118729657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).