[2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

C17H14ClN3O3S — CID 76854583

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2c(Cl)nc3sccn23)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)19-14(22)10-24-15(23)7-6-13-16(18)20-17-21(13)8-9-25-17/h2-9H,10H2,1H3,(H,19,22)
InChIKeyUDXJKZWFXLOKOX-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.55
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

[2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (PubChem CID 76854583) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
PubChem CID76854583
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2c(Cl)nc3sccn23)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)19-14(22)10-24-15(23)7-6-13-16(18)20-17-21(13)8-9-25-17/h2-9H,10H2,1H3,(H,19,22)
InChIKeyUDXJKZWFXLOKOX-UHFFFAOYSA-N
XLogP3.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 36678294
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 37345011
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7735155
[4-(methanesulfonamido)phenyl] (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
CID 60528027
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 35438077
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
CID 51916211
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 37345715
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115409962
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (CID 76854583) is [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)C=Cc2c(Cl)nc3sccn23)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The InChIKey is UDXJKZWFXLOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-11-2-4-12(5-3-11)19-14(22)10-24-15(23)7-6-13-16(18)20-17-21(13)8-9-25-17/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate has a molecular weight of 375.84 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 76854583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).