methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate

C15H15N3O4S — CID 41227458

IUPACmethyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C15H15N3O4S/c1-9(19)16-15-18-12(8-23-15)7-13(20)17-11-5-3-10(4-6-11)14(21)22-2/h3-6,8H,7H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyXKFRPXHBQYQESS-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate

methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate (PubChem CID 41227458) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
PubChem CID41227458
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namemethyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C15H15N3O4S/c1-9(19)16-15-18-12(8-23-15)7-13(20)17-11-5-3-10(4-6-11)14(21)22-2/h3-6,8H,7H2,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyXKFRPXHBQYQESS-UHFFFAOYSA-N
XLogP2.07
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-acetamido-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 18568208
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16883796
methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 110450768
ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 41211886
methyl 4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 46422675
ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 30940427
N-(4-methylphenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567499
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41228555
2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845
N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567910
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 18568020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate (CID 41227458) is methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2csc(NC(C)=O)n2)cc1.
What is the InChIKey of methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate?
The InChIKey is XKFRPXHBQYQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-9(19)16-15-18-12(8-23-15)7-13(20)17-11-5-3-10(4-6-11)14(21)22-2/h3-6,8H,7H2,1-2H3,(H,17,20)(H,16,18,19).
What are the key properties of methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate has a molecular weight of 333.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 41227458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).