ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate

C10H9N5O2S2 — CID 6375412

IUPACethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1nnc(SCC#N)s1
InChIInChI=1S/C10H9N5O2S2/c1-2-17-8(16)7(5-12)6-13-9-14-15-10(19-9)18-4-3-11/h6H,2,4H2,1H3,(H,13,14)/b7-6-
InChIKeyXLYBWEXVVOZTSW-SREVYHEPSA-N
MW295.35 g/mol
LogP1.54
Rot. Bonds6

About ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate

ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate (PubChem CID 6375412) has the molecular formula C10H9N5O2S2 and a molecular weight of 295.35 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate
PubChem CID6375412
Molecular FormulaC10H9N5O2S2
Molecular Weight295.35 g/mol
Exact Mass295.02
IUPAC Nameethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1nnc(SCC#N)s1
InChIInChI=1S/C10H9N5O2S2/c1-2-17-8(16)7(5-12)6-13-9-14-15-10(19-9)18-4-3-11/h6H,2,4H2,1H3,(H,13,14)/b7-6-
InChIKeyXLYBWEXVVOZTSW-SREVYHEPSA-N
XLogP1.54
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate with MolForge

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Related Compounds

ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
CID 53397784
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 7587652
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
2-(cyanomethylsulfanyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43068920
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
CID 6375152
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate (CID 6375412) is ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1nnc(SCC#N)s1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate?
The InChIKey is XLYBWEXVVOZTSW-SREVYHEPSA-N. The full InChI is InChI=1S/C10H9N5O2S2/c1-2-17-8(16)7(5-12)6-13-9-14-15-10(19-9)18-4-3-11/h6H,2,4H2,1H3,(H,13,14)/b7-6-.
What are the key properties of ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate?
ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate has a molecular weight of 295.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate is sourced from PubChem (CID 6375412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).