methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate

C21H18ClN3O5S — CID 55727980

IUPACmethyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2csc(COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H18ClN3O5S/c1-29-19(26)10-23-20(27)13-3-2-4-15(9-13)24-21(28)17-12-31-18(25-17)11-30-16-7-5-14(22)6-8-16/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyOJXNPSAUBIJGRT-UHFFFAOYSA-N
MW459.91 g/mol
LogP3.53
Rot. Bonds8

About methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate (PubChem CID 55727980) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate
PubChem CID55727980
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Namemethyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)c2csc(COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C21H18ClN3O5S/c1-29-19(26)10-23-20(27)13-3-2-4-15(9-13)24-21(28)17-12-31-18(25-17)11-30-16-7-5-14(22)6-8-16/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyOJXNPSAUBIJGRT-UHFFFAOYSA-N
XLogP3.53
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580661
2-[(4-methoxyphenoxy)methyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 24712411
2-[(4-chlorophenoxy)methyl]-N-[3-(cyclopropylsulfamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55532428
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46535966
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-[(4-chlorophenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 37155823
N-[2-[(3-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105843
2-[(4-methylphenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 39696626
methyl 2-[[3-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]benzoyl]amino]acetate
CID 56548711
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
N-(4-fluorophenyl)-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 42835469
2-(2-aminoethyl)-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate (CID 55727980) is methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)c2csc(COc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate?
The InChIKey is OJXNPSAUBIJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-29-19(26)10-23-20(27)13-3-2-4-15(9-13)24-21(28)17-12-31-18(25-17)11-30-16-7-5-14(22)6-8-16/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate has a molecular weight of 459.91 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55727980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).