(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C19H12Cl3N3O2S — CID 6060852

IUPAC(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#C/C(C(N)=O)=C1/SC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C19H12Cl3N3O2S/c20-11-2-4-12(5-3-11)25-18(27)16(28-19(25)13(9-23)17(24)26)8-10-1-6-14(21)15(22)7-10/h1-7,16H,8H2,(H2,24,26)/b19-13-
InChIKeyXHMMGUGEXPRMTN-UYRXBGFRSA-N
MW452.75 g/mol
LogP4.56
Rot. Bonds4

About (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 6060852) has the molecular formula C19H12Cl3N3O2S and a molecular weight of 452.75 g/mol. Its IUPAC name is (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID6060852
Molecular FormulaC19H12Cl3N3O2S
Molecular Weight452.75 g/mol
Exact Mass450.97
IUPAC Name(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#C/C(C(N)=O)=C1/SC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C19H12Cl3N3O2S/c20-11-2-4-12(5-3-11)25-18(27)16(28-19(25)13(9-23)17(24)26)8-10-1-6-14(21)15(22)7-10/h1-7,16H,8H2,(H2,24,26)/b19-13-
InChIKeyXHMMGUGEXPRMTN-UYRXBGFRSA-N
XLogP4.56
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 6060852) is (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#C/C(C(N)=O)=C1/SC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is XHMMGUGEXPRMTN-UYRXBGFRSA-N. The full InChI is InChI=1S/C19H12Cl3N3O2S/c20-11-2-4-12(5-3-11)25-18(27)16(28-19(25)13(9-23)17(24)26)8-10-1-6-14(21)15(22)7-10/h1-7,16H,8H2,(H2,24,26)/b19-13-.
What are the key properties of (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 452.75 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 6060852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).