(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide

C24H21Cl2N3O3S — CID 18875198

IUPAC(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(OCC)cc1
InChIInChI=1S/C24H21Cl2N3O3S/c1-3-12-28-22(30)18(14-27)24-29(16-8-10-17(11-9-16)32-4-2)23(31)20(33-24)13-15-6-5-7-19(25)21(15)26/h3,5-11,20H,1,4,12-13H2,2H3,(H,28,30)/b24-18-
InChIKeyMXMFPAAZHWSZGR-MOHJPFBDSA-N
MW502.42 g/mol
LogP5.12
Rot. Bonds8

About (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide

(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide (PubChem CID 18875198) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
PubChem CID18875198
Molecular FormulaC24H21Cl2N3O3S
Molecular Weight502.42 g/mol
Exact Mass501.07
IUPAC Name(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(OCC)cc1
InChIInChI=1S/C24H21Cl2N3O3S/c1-3-12-28-22(30)18(14-27)24-29(16-8-10-17(11-9-16)32-4-2)23(31)20(33-24)13-15-6-5-7-19(25)21(15)26/h3,5-11,20H,1,4,12-13H2,2H3,(H,28,30)/b24-18-
InChIKeyMXMFPAAZHWSZGR-MOHJPFBDSA-N
XLogP5.12
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide (CID 18875198) is (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide is C=CCNC(=O)/C(C#N)=C1\SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccc(OCC)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The InChIKey is MXMFPAAZHWSZGR-MOHJPFBDSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c1-3-12-28-22(30)18(14-27)24-29(16-8-10-17(11-9-16)32-4-2)23(31)20(33-24)13-15-6-5-7-19(25)21(15)26/h3,5-11,20H,1,4,12-13H2,2H3,(H,28,30)/b24-18-.
What are the key properties of (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide has a molecular weight of 502.42 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide is sourced from PubChem (CID 18875198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).