sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide

C18H13N2NaO2S — CID 10315457

IUPACsodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
SMILESCOC(=O)/C(C#N)=C(\[N-]C(=S)c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C18H14N2O2S.Na/c1-22-18(21)15(12-19)16(13-8-4-2-5-9-13)20-17(23)14-10-6-3-7-11-14;/h2-11H,1H3,(H,20,21,23);/q;+1/p-1
InChIKeySCIWFOUNWUSXTQ-UHFFFAOYSA-M
MW344.37 g/mol
LogP0.85
Rot. Bonds4

About sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide

sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide (PubChem CID 10315457) has the molecular formula C18H13N2NaO2S and a molecular weight of 344.37 g/mol. Its IUPAC name is sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide.

Molecular Properties

Compound Namesodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
PubChem CID10315457
Molecular FormulaC18H13N2NaO2S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Namesodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
SMILESCOC(=O)/C(C#N)=C(\[N-]C(=S)c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C18H14N2O2S.Na/c1-22-18(21)15(12-19)16(13-8-4-2-5-9-13)20-17(23)14-10-6-3-7-11-14;/h2-11H,1H3,(H,20,21,23);/q;+1/p-1
InChIKeySCIWFOUNWUSXTQ-UHFFFAOYSA-M
XLogP0.85
TPSA64.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
methyl (Z)-3-(3-chlorophenyl)-2-cyano-3-methoxyprop-2-enoate
CID 12935021
methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
sodium (Z)-2-cyano-3-methoxy-1-(2-methoxyanilino)-3-oxoprop-1-en-1-olate
CID 6211848
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
methyl (E)-3-(4-chlorophenyl)-2-cyanobut-2-enoate
CID 13294495
methyl (Z)-3-amino-2-cyano-3-(1H-indol-3-yl)prop-2-enoate
CID 5377003
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
CID 3005089

Frequently Asked Questions

What is the IUPAC name of sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide?
The IUPAC name of sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide (CID 10315457) is sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide.
What is the SMILES notation for sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide?
The canonical SMILES for sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide is COC(=O)/C(C#N)=C(\[N-]C(=S)c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide?
The InChIKey is SCIWFOUNWUSXTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O2S.Na/c1-22-18(21)15(12-19)16(13-8-4-2-5-9-13)20-17(23)14-10-6-3-7-11-14;/h2-11H,1H3,(H,20,21,23);/q;+1/p-1.
What are the key properties of sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide?
sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide has a molecular weight of 344.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide is sourced from PubChem (CID 10315457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).