(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

C18H12ClNO4S — CID 126205200

IUPAC(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C18H12ClNO4S/c19-12-2-1-3-13(10-12)20-17(21)16(25-18(20)22)9-11-4-5-14-15(8-11)24-7-6-23-14/h1-5,8-10H,6-7H2/b16-9+
InChIKeyASMUPBNHDVKMCT-CXUHLZMHSA-N
MW373.82 g/mol
LogP4.35
Rot. Bonds2

About (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 126205200) has the molecular formula C18H12ClNO4S and a molecular weight of 373.82 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID126205200
Molecular FormulaC18H12ClNO4S
Molecular Weight373.82 g/mol
Exact Mass373.02
IUPAC Name(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C18H12ClNO4S/c19-12-2-1-3-13(10-12)20-17(21)16(25-18(20)22)9-11-4-5-14-15(8-11)24-7-6-23-14/h1-5,8-10H,6-7H2/b16-9+
InChIKeyASMUPBNHDVKMCT-CXUHLZMHSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
4-[[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763223
3-(4-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2861714
5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 1231613
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837319
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2255092
(5Z)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1284073
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836767
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840721
3-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2903004
(5E)-3-(3-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126219752

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 126205200) is (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is ASMUPBNHDVKMCT-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H12ClNO4S/c19-12-2-1-3-13(10-12)20-17(21)16(25-18(20)22)9-11-4-5-14-15(8-11)24-7-6-23-14/h1-5,8-10H,6-7H2/b16-9+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 373.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126205200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).