(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C14H12ClNO4S — CID 1307461

IUPAC(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(Cl)cc(OC)c2O)C1=O
InChIInChI=1S/C14H12ClNO4S/c1-3-4-16-13(18)11(21-14(16)19)6-8-5-9(15)7-10(20-2)12(8)17/h3,5-7,17H,1,4H2,2H3/b11-6+
InChIKeyHBSWTWXEPSMTIP-IZZDOVSWSA-N
MW325.77 g/mol
LogP3.28
Rot. Bonds4

About (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 1307461) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID1307461
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(Cl)cc(OC)c2O)C1=O
InChIInChI=1S/C14H12ClNO4S/c1-3-4-16-13(18)11(21-14(16)19)6-8-5-9(15)7-10(20-2)12(8)17/h3,5-7,17H,1,4H2,2H3/b11-6+
InChIKeyHBSWTWXEPSMTIP-IZZDOVSWSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 1307461) is (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(Cl)cc(OC)c2O)C1=O.
What is the InChIKey of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is HBSWTWXEPSMTIP-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-3-4-16-13(18)11(21-14(16)19)6-8-5-9(15)7-10(20-2)12(8)17/h3,5-7,17H,1,4H2,2H3/b11-6+.
What are the key properties of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 325.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1307461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).