ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate

C12H12N2O2S — CID 169480476

IUPACethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C12H12N2O2S/c1-2-16-11(15)6-4-8-3-5-9-10(7-8)17-12(13)14-9/h3-7H,2H2,1H3,(H2,13,14)
InChIKeyDFYWRQBRMWCIOI-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.45
Rot. Bonds3

About ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate

ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate (PubChem CID 169480476) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
PubChem CID169480476
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Nameethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C12H12N2O2S/c1-2-16-11(15)6-4-8-3-5-9-10(7-8)17-12(13)14-9/h3-7H,2H2,1H3,(H2,13,14)
InChIKeyDFYWRQBRMWCIOI-UHFFFAOYSA-N
XLogP2.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(2-methylquinolin-6-yl)prop-2-enoate
CID 169480915
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
6-(3-bromoprop-1-enyl)-1,3-benzothiazol-2-amine
CID 169475647
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate (CID 169480476) is ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate is CCOC(=O)C=Cc1ccc2nc(N)sc2c1.
What is the InChIKey of ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate?
The InChIKey is DFYWRQBRMWCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-16-11(15)6-4-8-3-5-9-10(7-8)17-12(13)14-9/h3-7H,2H2,1H3,(H2,13,14).
What are the key properties of ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate?
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate has a molecular weight of 248.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate is sourced from PubChem (CID 169480476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).