ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate

C24H23N3O4S — CID 4695145

IUPACethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CN(C(=O)Cn1c(=O)sc2ccccc21)c1c(C)cccc1CC
InChIInChI=1S/C24H23N3O4S/c1-4-17-10-8-9-16(3)22(17)27(14-18(13-25)23(29)31-5-2)21(28)15-26-19-11-6-7-12-20(19)32-24(26)30/h6-12,14H,4-5,15H2,1-3H3
InChIKeyLXMLXMWMBAZQEP-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate

ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate (PubChem CID 4695145) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate
PubChem CID4695145
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Nameethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CN(C(=O)Cn1c(=O)sc2ccccc21)c1c(C)cccc1CC
InChIInChI=1S/C24H23N3O4S/c1-4-17-10-8-9-16(3)22(17)27(14-18(13-25)23(29)31-5-2)21(28)15-26-19-11-6-7-12-20(19)32-24(26)30/h6-12,14H,4-5,15H2,1-3H3
InChIKeyLXMLXMWMBAZQEP-UHFFFAOYSA-N
XLogP3.94
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate (CID 4695145) is ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate is CCOC(=O)C(C#N)=CN(C(=O)Cn1c(=O)sc2ccccc21)c1c(C)cccc1CC.
What is the InChIKey of ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate?
The InChIKey is LXMLXMWMBAZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-4-17-10-8-9-16(3)22(17)27(14-18(13-25)23(29)31-5-2)21(28)15-26-19-11-6-7-12-20(19)32-24(26)30/h6-12,14H,4-5,15H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate?
ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate has a molecular weight of 449.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate is sourced from PubChem (CID 4695145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).