3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C16H11Cl2NO2S2 — CID 4080383

IUPAC3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccsc1C=C1SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H11Cl2NO2S2/c1-9-4-5-22-13(9)7-14-15(20)19(16(21)23-14)8-10-2-3-11(17)12(18)6-10/h2-7H,8H2,1H3
InChIKeyCVPQABOEXDLSEV-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.60
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4080383) has the molecular formula C16H11Cl2NO2S2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4080383
Molecular FormulaC16H11Cl2NO2S2
Molecular Weight384.31 g/mol
Exact Mass382.96
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccsc1C=C1SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H11Cl2NO2S2/c1-9-4-5-22-13(9)7-14-15(20)19(16(21)23-14)8-10-2-3-11(17)12(18)6-10/h2-7H,8H2,1H3
InChIKeyCVPQABOEXDLSEV-UHFFFAOYSA-N
XLogP5.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.60
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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Related Compounds

3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1309329
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23125331
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126186890
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
(5Z)-5-[(3-amino-4-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125215
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
CID 91563841
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666695

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4080383) is 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccsc1C=C1SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CVPQABOEXDLSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2S2/c1-9-4-5-22-13(9)7-14-15(20)19(16(21)23-14)8-10-2-3-11(17)12(18)6-10/h2-7H,8H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.31 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).