ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate

C12H10N2O2S — CID 78385752

IUPACethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1Nc2ccccc2S1
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)8(7-13)11-14-9-5-3-4-6-10(9)17-11/h3-6,14H,2H2,1H3
InChIKeyGUADRVGYRODSBA-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.50
Rot. Bonds2

About ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate

ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (PubChem CID 78385752) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
PubChem CID78385752
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1Nc2ccccc2S1
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)8(7-13)11-14-9-5-3-4-6-10(9)17-11/h3-6,14H,2H2,1H3
InChIKeyGUADRVGYRODSBA-UHFFFAOYSA-N
XLogP2.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl (2E)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
CID 5382690
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
2-aminobenzenethiol;methyl (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate;methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
CID 159986678
ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
ethyl 2-cyano-2-(1H-quinazolin-4-ylidene)acetate
CID 171134045
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
CID 6098146
2-(3H-1,3-benzothiazol-2-ylidene)-N-(3-chloro-2-methylphenyl)-2-cyanoethanethioamide
CID 6809595
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl 10H-phenothiazine-3-carboxylate
CID 163320845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate (CID 78385752) is ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is CCOC(=O)C(C#N)=C1Nc2ccccc2S1.
What is the InChIKey of ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
The InChIKey is GUADRVGYRODSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-16-12(15)8(7-13)11-14-9-5-3-4-6-10(9)17-11/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate?
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate has a molecular weight of 246.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 78385752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).