prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate

C9H7N3O2S — CID 47203671

IUPACprop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1csnn1
InChIInChI=1S/C9H7N3O2S/c1-2-3-14-9(13)7(5-10)4-8-6-15-12-11-8/h2,4,6H,1,3H2/b7-4+
InChIKeyBPEVMFKPUIPFRX-QPJJXVBHSA-N
MW221.24 g/mol
LogP1.17
Rot. Bonds4

About prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate

prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate (PubChem CID 47203671) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate
PubChem CID47203671
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Nameprop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1csnn1
InChIInChI=1S/C9H7N3O2S/c1-2-3-14-9(13)7(5-10)4-8-6-15-12-11-8/h2,4,6H,1,3H2/b7-4+
InChIKeyBPEVMFKPUIPFRX-QPJJXVBHSA-N
XLogP1.17
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
(E)-N-benzyl-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
CID 47203643
prop-2-enyl (Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 47448676
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
(E)-N-(2-chlorophenyl)-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
CID 47203646
prop-2-enyl 3-(2-anilino-4-chloro-1,3-thiazol-5-yl)-2-cyanoprop-2-enoate
CID 154762888
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
prop-2-enyl (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyanoprop-2-enoate
CID 52559148
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
prop-2-enyl (E)-3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 42993397

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate (CID 47203671) is prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1csnn1.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate?
The InChIKey is BPEVMFKPUIPFRX-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H7N3O2S/c1-2-3-14-9(13)7(5-10)4-8-6-15-12-11-8/h2,4,6H,1,3H2/b7-4+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate has a molecular weight of 221.24 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-(thiadiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 47203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).