(5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H14ClNO4S2 — CID 46845962

IUPAC(5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H14ClNO4S2/c1-26(23,24)15-7-5-12(6-8-15)10-16-17(21)20(18(22)25-16)11-13-3-2-4-14(19)9-13/h2-10H,11H2,1H3/b16-10-
InChIKeyJYUNPCQNWMVFGH-YBEGLDIGSA-N
MW407.90 g/mol
LogP3.98
Rot. Bonds4

About (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 46845962) has the molecular formula C18H14ClNO4S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID46845962
Molecular FormulaC18H14ClNO4S2
Molecular Weight407.90 g/mol
Exact Mass407.01
IUPAC Name(5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H14ClNO4S2/c1-26(23,24)15-7-5-12(6-8-15)10-16-17(21)20(18(22)25-16)11-13-3-2-4-14(19)9-13/h2-10H,11H2,1H3/b16-10-
InChIKeyJYUNPCQNWMVFGH-YBEGLDIGSA-N
XLogP3.98
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 46845962) is (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JYUNPCQNWMVFGH-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14ClNO4S2/c1-26(23,24)15-7-5-12(6-8-15)10-16-17(21)20(18(22)25-16)11-13-3-2-4-14(19)9-13/h2-10H,11H2,1H3/b16-10-.
What are the key properties of (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.90 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46845962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).