(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide

C13H10N2O3S2 — CID 11673932

IUPAC(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C2/SCC(=O)S2)cc1
InChIInChI=1S/C13H10N2O3S2/c1-18-9-4-2-8(3-5-9)15-12(17)10(6-14)13-19-7-11(16)20-13/h2-5H,7H2,1H3,(H,15,17)/b13-10-
InChIKeyMZFIQBXBPULEAQ-RAXLEYEMSA-N
MW306.37 g/mol
LogP2.38
Rot. Bonds3

About (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide

(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide (PubChem CID 11673932) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide
PubChem CID11673932
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C2/SCC(=O)S2)cc1
InChIInChI=1S/C13H10N2O3S2/c1-18-9-4-2-8(3-5-9)15-12(17)10(6-14)13-19-7-11(16)20-13/h2-5H,7H2,1H3,(H,15,17)/b13-10-
InChIKeyMZFIQBXBPULEAQ-RAXLEYEMSA-N
XLogP2.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875502
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56970140
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995178
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
copper bis(2-(4-methoxyanilino)-2-oxoacetate)
CID 52913680

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide?
The IUPAC name of (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide (CID 11673932) is (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide is COc1ccc(NC(=O)/C(C#N)=C2/SCC(=O)S2)cc1.
What is the InChIKey of (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide?
The InChIKey is MZFIQBXBPULEAQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-18-9-4-2-8(3-5-9)15-12(17)10(6-14)13-19-7-11(16)20-13/h2-5H,7H2,1H3,(H,15,17)/b13-10-.
What are the key properties of (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide?
(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide has a molecular weight of 306.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide is sourced from PubChem (CID 11673932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).