dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C19H15ClN2O6S — CID 5026012

IUPACdimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C19H15ClN2O6S/c1-26-17(24)10-3-5-12(18(25)27-2)13(7-10)21-16(23)9-29-19-22-14-8-11(20)4-6-15(14)28-19/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyXUCHIGRPJKGLHJ-UHFFFAOYSA-N
MW434.86 g/mol
LogP3.79
Rot. Bonds6

About dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 5026012) has the molecular formula C19H15ClN2O6S and a molecular weight of 434.86 g/mol. Its IUPAC name is dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID5026012
Molecular FormulaC19H15ClN2O6S
Molecular Weight434.86 g/mol
Exact Mass434.03
IUPAC Namedimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C19H15ClN2O6S/c1-26-17(24)10-3-5-12(18(25)27-2)13(7-10)21-16(23)9-29-19-22-14-8-11(20)4-6-15(14)28-19/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyXUCHIGRPJKGLHJ-UHFFFAOYSA-N
XLogP3.79
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

dimethyl 2-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 25047387
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2379808
dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 4029708
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 5201245
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 4257227
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287
butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 4573662
dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 3967707
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 112779911
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 5026012) is dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is XUCHIGRPJKGLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6S/c1-26-17(24)10-3-5-12(18(25)27-2)13(7-10)21-16(23)9-29-19-22-14-8-11(20)4-6-15(14)28-19/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 434.86 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 5026012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).