ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C21H19FN4O4S — CID 41211886

IUPACethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN4O4S/c1-2-30-19(28)13-3-7-15(8-4-13)23-18(27)11-17-12-31-21(25-17)26-20(29)24-16-9-5-14(22)6-10-16/h3-10,12H,2,11H2,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyQKPJVNZWZPGZTG-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.28
Rot. Bonds7

About ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 41211886) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID41211886
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Nameethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H19FN4O4S/c1-2-30-19(28)13-3-7-15(8-4-13)23-18(27)11-17-12-31-21(25-17)26-20(29)24-16-9-5-14(22)6-10-16/h3-10,12H,2,11H2,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyQKPJVNZWZPGZTG-UHFFFAOYSA-N
XLogP4.28
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 41211904
ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 30940427
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41228555
N-(4-methylphenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567499
N-(3-acetamidophenyl)-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 41211959
2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-pentylacetamide
CID 41211843
methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 41227458
2-methylpropyl N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16884036
N-(3-chloro-2-methylphenyl)-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 41211916
N-(3,4-difluorophenyl)-2-[2-[(4-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 18567512
ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 27454070
butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16883796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 41211886) is ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is QKPJVNZWZPGZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-2-30-19(28)13-3-7-15(8-4-13)23-18(27)11-17-12-31-21(25-17)26-20(29)24-16-9-5-14(22)6-10-16/h3-10,12H,2,11H2,1H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41211886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).