(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

C12H9ClN2O3S — CID 18809139

IUPAC(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
SMILESCc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1Cl
InChIInChI=1S/C12H9ClN2O3S/c1-6-2-3-7(4-8(6)13)14-10(16)5-9-11(17)15-12(18)19-9/h2-5H,1H3,(H,14,16)(H,15,17,18)/b9-5-
InChIKeyVYDWHXIWDOEAID-UITAMQMPSA-N
MW296.74 g/mol
LogP2.45
Rot. Bonds2

About (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide (PubChem CID 18809139) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
PubChem CID18809139
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
SMILESCc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1Cl
InChIInChI=1S/C12H9ClN2O3S/c1-6-2-3-7(4-8(6)13)14-10(16)5-9-11(17)15-12(18)19-9/h2-5H,1H3,(H,14,16)(H,15,17,18)/b9-5-
InChIKeyVYDWHXIWDOEAID-UITAMQMPSA-N
XLogP2.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?
The IUPAC name of (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide (CID 18809139) is (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide.
What is the SMILES notation for (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?
The canonical SMILES for (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide is Cc1ccc(NC(=O)/C=C2\SC(=O)NC2=O)cc1Cl.
What is the InChIKey of (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?
The InChIKey is VYDWHXIWDOEAID-UITAMQMPSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-6-2-3-7(4-8(6)13)14-10(16)5-9-11(17)15-12(18)19-9/h2-5H,1H3,(H,14,16)(H,15,17,18)/b9-5-.
What are the key properties of (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?
(2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide has a molecular weight of 296.74 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(3-chloro-4-methylphenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide is sourced from PubChem (CID 18809139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).