ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate

C10H11N3O2S — CID 53397784

IUPACethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1nc(C)cs1
InChIInChI=1S/C10H11N3O2S/c1-3-15-9(14)8(4-11)5-12-10-13-7(2)6-16-10/h5-6H,3H2,1-2H3,(H,12,13)
InChIKeyQVQGLOWBTCOQPF-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.83
Rot. Bonds4

About ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate

ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate (PubChem CID 53397784) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
PubChem CID53397784
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1nc(C)cs1
InChIInChI=1S/C10H11N3O2S/c1-3-15-9(14)8(4-11)5-12-10-13-7(2)6-16-10/h5-6H,3H2,1-2H3,(H,12,13)
InChIKeyQVQGLOWBTCOQPF-UHFFFAOYSA-N
XLogP1.83
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.83
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'}

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Related Compounds

ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
CID 6375152
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
CID 108863892
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
(Z)-2-cyano-N-cyclohexyl-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108831459
diethyl 2-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]propanedioate
CID 46398262
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (Z)-2-cyano-3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]prop-2-enoate
CID 6375412

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate (CID 53397784) is ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate is CCOC(=O)C(C#N)=CNc1nc(C)cs1.
What is the InChIKey of ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate?
The InChIKey is QVQGLOWBTCOQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-3-15-9(14)8(4-11)5-12-10-13-7(2)6-16-10/h5-6H,3H2,1-2H3,(H,12,13).
What are the key properties of ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate?
ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate has a molecular weight of 237.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 53397784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).