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

C19H13BrClN3O2S — CID 6256812

IUPAC(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#C/C(C(N)=O)=C1/SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrClN3O2S/c20-12-3-7-14(8-4-12)24-18(26)16(9-11-1-5-13(21)6-2-11)27-19(24)15(10-22)17(23)25/h1-8,16H,9H2,(H2,23,25)/b19-15-
InChIKeyCIOOGNNGWLECNH-CYVLTUHYSA-N
MW462.76 g/mol
LogP4.01
Rot. Bonds4

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

(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 6256812) has the molecular formula C19H13BrClN3O2S and a molecular weight of 462.76 g/mol. Its IUPAC name is (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID6256812
Molecular FormulaC19H13BrClN3O2S
Molecular Weight462.76 g/mol
Exact Mass460.96
IUPAC Name(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESN#C/C(C(N)=O)=C1/SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrClN3O2S/c20-12-3-7-14(8-4-12)24-18(26)16(9-11-1-5-13(21)6-2-11)27-19(24)15(10-22)17(23)25/h1-8,16H,9H2,(H2,23,25)/b19-15-
InChIKeyCIOOGNNGWLECNH-CYVLTUHYSA-N
XLogP4.01
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.76
LogP ≤ 54.01
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-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 6256812) is (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#C/C(C(N)=O)=C1/SC(Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is CIOOGNNGWLECNH-CYVLTUHYSA-N. The full InChI is InChI=1S/C19H13BrClN3O2S/c20-12-3-7-14(8-4-12)24-18(26)16(9-11-1-5-13(21)6-2-11)27-19(24)15(10-22)17(23)25/h1-8,16H,9H2,(H2,23,25)/b19-15-.
What are the key properties of (2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2Z)-2-[3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 462.76 g/mol, XLogP of 4.01, 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-bromophenyl)-5-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 6256812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).