[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C20H18N2O3S — CID 8527488

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C20H18N2O3S/c1-13-9-14(2)11-15(10-13)21-18(23)12-25-20(24)8-7-19-22-16-5-3-4-6-17(16)26-19/h3-11H,12H2,1-2H3,(H,21,23)/b8-7+
InChIKeyKNOCJZCMDNBQSC-BQYQJAHWSA-N
MW366.44 g/mol
LogP4.11
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 8527488) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID8527488
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1
InChIInChI=1S/C20H18N2O3S/c1-13-9-14(2)11-15(10-13)21-18(23)12-25-20(24)8-7-19-22-16-5-3-4-6-17(16)26-19/h3-11H,12H2,1-2H3,(H,21,23)/b8-7+
InChIKeyKNOCJZCMDNBQSC-BQYQJAHWSA-N
XLogP4.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.11
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-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907545
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527
[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907565
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16543978
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907629
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527360
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107873
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 8527488) is [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is Cc1cc(C)cc(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is KNOCJZCMDNBQSC-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-9-14(2)11-15(10-13)21-18(23)12-25-20(24)8-7-19-22-16-5-3-4-6-17(16)26-19/h3-11H,12H2,1-2H3,(H,21,23)/b8-7+.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8527488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).