butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate

C20H19ClN2O4S — CID 4573662

IUPACbutyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-2-3-10-26-19(25)13-4-7-15(8-5-13)22-18(24)12-28-20-23-16-11-14(21)6-9-17(16)27-20/h4-9,11H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyILFHBVUGXWEJCA-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.17
Rot. Bonds8

About butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 4573662) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID4573662
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Namebutyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-2-3-10-26-19(25)13-4-7-15(8-5-13)22-18(24)12-28-20-23-16-11-14(21)6-9-17(16)27-20/h4-9,11H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyILFHBVUGXWEJCA-UHFFFAOYSA-N
XLogP5.17
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2378985
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
butyl 4-[3-(4-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 7927019

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 4573662) is butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ILFHBVUGXWEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-2-3-10-26-19(25)13-4-7-15(8-5-13)22-18(24)12-28-20-23-16-11-14(21)6-9-17(16)27-20/h4-9,11H,2-3,10,12H2,1H3,(H,22,24).
What are the key properties of butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 418.90 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4573662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).