[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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Related Compounds

2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide
CID 91716
(2-Amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2087586
Acetic acid 1-benzothiazol-2-yl-4-oxo-cyclohexa-2,5-dienyl ester
CID 482700
4-Benzothiazol-2-yl-4-methoxy-cyclohexa-2,5-dienone
CID 482701
2,5-Cyclohexadien-1-one, 4-(2-benzothiazolyl)-4-propoxy-
CID 482716
1,3-Benzothiazol-2-ylmethyl acetate
CID 2304534
4-(1,3-Benzothiazol-2-yl)-4-ethoxycyclohexa-2,5-dien-1-one
CID 9943384
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 2367587
[2-(3-Methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2413900
(2-Amino-2-oxoethyl) 4-(1,3-benzothiazol-2-yl)butanoate
CID 2417639
[2-(Ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435855
[2-(Methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417

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).