[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate

C22H21ClN2O4S — CID 24631245

IUPAC[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)ccc1Cl
InChIInChI=1S/C22H21ClN2O4S/c1-15-9-18(7-8-19(15)23)28-13-22(27)29-12-17-14-30-21(25-17)10-20(26)24-11-16-5-3-2-4-6-16/h2-9,14H,10-13H2,1H3,(H,24,26)
InChIKeyMTSWADDELHXTRG-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.09
Rot. Bonds9

About [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate

[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 24631245) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID24631245
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)ccc1Cl
InChIInChI=1S/C22H21ClN2O4S/c1-15-9-18(7-8-19(15)23)28-13-22(27)29-12-17-14-30-21(25-17)10-20(26)24-11-16-5-3-2-4-6-16/h2-9,14H,10-13H2,1H3,(H,24,26)
InChIKeyMTSWADDELHXTRG-UHFFFAOYSA-N
XLogP4.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate with MolForge

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Related Compounds

(2-acetamido-1,3-thiazol-4-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9404250
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 7846114
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methoxy-4-methylbenzoate
CID 24631415
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30823588
1-benzyl-3-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]urea
CID 24559610
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30394126
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-(4-chloro-3-methylphenoxy)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108761245
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 5140843
2-[(4-chloro-3-methylphenoxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46003327
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate (CID 24631245) is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)ccc1Cl.
What is the InChIKey of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is MTSWADDELHXTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-15-9-18(7-8-19(15)23)28-13-22(27)29-12-17-14-30-21(25-17)10-20(26)24-11-16-5-3-2-4-6-16/h2-9,14H,10-13H2,1H3,(H,24,26).
What are the key properties of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate?
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 444.94 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 24631245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).