[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C18H18ClN3O4S — CID 8667695

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)cc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-11-4-5-12(7-14(11)19)20-15(23)9-26-17(25)8-13-10-27-18(21-13)22-6-2-3-16(22)24/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,20,23)
InChIKeyAUQCRNVMQMMLLB-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.96
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 8667695) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID8667695
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)cc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-11-4-5-12(7-14(11)19)20-15(23)9-26-17(25)8-13-10-27-18(21-13)22-6-2-3-16(22)24/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,20,23)
InChIKeyAUQCRNVMQMMLLB-UHFFFAOYSA-N
XLogP2.96
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667687
(2-anilino-2-oxoethyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667672
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667697
N-(3-amino-4-methoxyphenyl)-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119419612
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667884
ethyl 5-ethyl-2-[[2-[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55403403
[2-(benzylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667673
[2-(cyclohexylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667730
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667889
(3,4-dichlorophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 27826070
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667870
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667810

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 8667695) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is Cc1ccc(NC(=O)COC(=O)Cc2csc(N3CCCC3=O)n2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is AUQCRNVMQMMLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11-4-5-12(7-14(11)19)20-15(23)9-26-17(25)8-13-10-27-18(21-13)22-6-2-3-16(22)24/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,20,23).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 407.88 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8667695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).