[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate

C14H14N2O3S — CID 2448254

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C14H14N2O3S/c1-3-4-13(18)19-8-12(17)16-14-15-10-6-5-9(2)7-11(10)20-14/h3-7H,8H2,1-2H3,(H,15,16,17)/b4-3+
InChIKeyDPDWNGMHHFIEDB-ONEGZZNKSA-N
MW290.34 g/mol
LogP2.66
Rot. Bonds4

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2448254) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID2448254
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C14H14N2O3S/c1-3-4-13(18)19-8-12(17)16-14-15-10-6-5-9(2)7-11(10)20-14/h3-7H,8H2,1-2H3,(H,15,16,17)/b4-3+
InChIKeyDPDWNGMHHFIEDB-ONEGZZNKSA-N
XLogP2.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate (CID 2448254) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is DPDWNGMHHFIEDB-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-4-13(18)19-8-12(17)16-14-15-10-6-5-9(2)7-11(10)20-14/h3-7H,8H2,1-2H3,(H,15,16,17)/b4-3+.
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 290.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2448254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).