sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate

C12H11N2NaO2S2 — CID 11522314

IUPACsodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
SMILESCOc1ccc(NC(=O)/C(C#N)=C(\[S-])SC)cc1.[Na+]
InChIInChI=1S/C12H12N2O2S2.Na/c1-16-9-5-3-8(4-6-9)14-11(15)10(7-13)12(17)18-2;/h3-6,17H,1-2H3,(H,14,15);/q;+1/p-1/b12-10+;
InChIKeyCYKVAEVTJXVPGC-VHPXAQPISA-M
MW302.36 g/mol
LogP-0.72
Rot. Bonds4

About sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate

sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate (PubChem CID 11522314) has the molecular formula C12H11N2NaO2S2 and a molecular weight of 302.36 g/mol. Its IUPAC name is sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate.

Molecular Properties

Compound Namesodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
PubChem CID11522314
Molecular FormulaC12H11N2NaO2S2
Molecular Weight302.36 g/mol
Exact Mass302.02
IUPAC Namesodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
SMILESCOc1ccc(NC(=O)/C(C#N)=C(\[S-])SC)cc1.[Na+]
InChIInChI=1S/C12H12N2O2S2.Na/c1-16-9-5-3-8(4-6-9)14-11(15)10(7-13)12(17)18-2;/h3-6,17H,1-2H3,(H,14,15);/q;+1/p-1/b12-10+;
InChIKeyCYKVAEVTJXVPGC-VHPXAQPISA-M
XLogP-0.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
CID 6022139
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095
(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide
CID 793537
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide
CID 11673932
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
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
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065

Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The IUPAC name of sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate (CID 11522314) is sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate.
What is the SMILES notation for sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The canonical SMILES for sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate is COc1ccc(NC(=O)/C(C#N)=C(\[S-])SC)cc1.[Na+].
What is the InChIKey of sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
The InChIKey is CYKVAEVTJXVPGC-VHPXAQPISA-M. The full InChI is InChI=1S/C12H12N2O2S2.Na/c1-16-9-5-3-8(4-6-9)14-11(15)10(7-13)12(17)18-2;/h3-6,17H,1-2H3,(H,14,15);/q;+1/p-1/b12-10+;.
What are the key properties of sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate?
sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate has a molecular weight of 302.36 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate is sourced from PubChem (CID 11522314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).