ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate

C18H16N2O4S — CID 2620947

IUPACethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C18H16N2O4S/c1-2-23-17(22)12-7-3-4-8-13(12)19-16(21)11-25-18-20-14-9-5-6-10-15(14)24-18/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyCFCPHONVNCNNJG-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate

ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 2620947) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID2620947
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C18H16N2O4S/c1-2-23-17(22)12-7-3-4-8-13(12)19-16(21)11-25-18-20-14-9-5-6-10-15(14)24-18/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyCFCPHONVNCNNJG-UHFFFAOYSA-N
XLogP3.74
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 9967252
1-(4-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-diethylazetidine-2,4-dione
CID 44626999
4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865735
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
2-[(2-Nitrophenyl)methylthio]-1,3-benzoxazole
CID 497458
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
CID 2122382
N-(3-Benzooxazol-2-yl-phenyl)-succinamic acid
CID 777052
N-{4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenyl}acetamide
CID 5931639
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 555537
1-[3-(1,3-Benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 707179
N-(3-acetamidophenyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 714645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 2620947) is ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is CFCPHONVNCNNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-2-23-17(22)12-7-3-4-8-13(12)19-16(21)11-25-18-20-14-9-5-6-10-15(14)24-18/h3-10H,2,11H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate?
ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 356.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 2620947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).