(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H14ClNO3S — CID 1324402

IUPAC(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H14ClNO3S/c1-12-2-4-13(5-3-12)10-17-18(23)21(19(24)25-17)11-16(22)14-6-8-15(20)9-7-14/h2-10H,11H2,1H3/b17-10+
InChIKeyOHUJPPORGJUZPD-LICLKQGHSA-N
MW371.85 g/mol
LogP4.57
Rot. Bonds4

About (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1324402) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1324402
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H14ClNO3S/c1-12-2-4-13(5-3-12)10-17-18(23)21(19(24)25-17)11-16(22)14-6-8-15(20)9-7-14/h2-10H,11H2,1H3/b17-10+
InChIKeyOHUJPPORGJUZPD-LICLKQGHSA-N
XLogP4.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1324402) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OHUJPPORGJUZPD-LICLKQGHSA-N. The full InChI is InChI=1S/C19H14ClNO3S/c1-12-2-4-13(5-3-12)10-17-18(23)21(19(24)25-17)11-16(22)14-6-8-15(20)9-7-14/h2-10H,11H2,1H3/b17-10+.
What are the key properties of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 371.85 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1324402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).