[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C13H12N2O3S — CID 2107154

IUPAC[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C13H12N2O3S/c1-14-11(16)8-18-13(17)7-6-12-15-9-4-2-3-5-10(9)19-12/h2-7H,8H2,1H3,(H,14,16)/b7-6+
InChIKeyFJAMDZXFCWKQQU-VOTSOKGWSA-N
MW276.32 g/mol
LogP1.60
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 2107154) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID2107154
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCNC(=O)COC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C13H12N2O3S/c1-14-11(16)8-18-13(17)7-6-12-15-9-4-2-3-5-10(9)19-12/h2-7H,8H2,1H3,(H,14,16)/b7-6+
InChIKeyFJAMDZXFCWKQQU-VOTSOKGWSA-N
XLogP1.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.60
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-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 2107154) is [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is CNC(=O)COC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is FJAMDZXFCWKQQU-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-14-11(16)8-18-13(17)7-6-12-15-9-4-2-3-5-10(9)19-12/h2-7H,8H2,1H3,(H,14,16)/b7-6+.
What are the key properties of [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 276.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 2107154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).