methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate

C15H14N2O2S — CID 76662087

IUPACmethyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
SMILESCCN1C(=CC=C(C#N)C(=O)OC)Sc2ccccc21
InChIInChI=1S/C15H14N2O2S/c1-3-17-12-6-4-5-7-13(12)20-14(17)9-8-11(10-16)15(18)19-2/h4-9H,3H2,1-2H3
InChIKeyVHDQDCSGLGHXOV-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate

methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate (PubChem CID 76662087) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
PubChem CID76662087
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
SMILESCCN1C(=CC=C(C#N)C(=O)OC)Sc2ccccc21
InChIInChI=1S/C15H14N2O2S/c1-3-17-12-6-4-5-7-13(12)20-14(17)9-8-11(10-16)15(18)19-2/h4-9H,3H2,1-2H3
InChIKeyVHDQDCSGLGHXOV-UHFFFAOYSA-N
XLogP3.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
CID 76662121
2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
CID 44669355
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
ethyl 2-cyano-2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]acetate
CID 75064886
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 85436484
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
2-[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 75064647

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate?
The IUPAC name of methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate (CID 76662087) is methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate.
What is the SMILES notation for methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate?
The canonical SMILES for methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate is CCN1C(=CC=C(C#N)C(=O)OC)Sc2ccccc21.
What is the InChIKey of methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate?
The InChIKey is VHDQDCSGLGHXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-17-12-6-4-5-7-13(12)20-14(17)9-8-11(10-16)15(18)19-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate?
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate has a molecular weight of 286.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate is sourced from PubChem (CID 76662087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).