dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate

C23H22N2O6S — CID 55345944

IUPACdimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccccc2SCc2c(C)noc2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O6S/c1-13-19(14(2)31-25-13)12-32-20-8-6-5-7-18(20)21(26)24-17-10-15(22(27)29-3)9-16(11-17)23(28)30-4/h5-11H,12H2,1-4H3,(H,24,26)
InChIKeyAODHFBQRICPHLB-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.41
Rot. Bonds7

About dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55345944) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID55345944
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namedimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccccc2SCc2c(C)noc2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H22N2O6S/c1-13-19(14(2)31-25-13)12-32-20-8-6-5-7-18(20)21(26)24-17-10-15(22(27)29-3)9-16(11-17)23(28)30-4/h5-11H,12H2,1-4H3,(H,24,26)
InChIKeyAODHFBQRICPHLB-UHFFFAOYSA-N
XLogP4.41
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
N-[4-(dimethylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 78776573
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 36653778
dimethyl 5-[(2-ethylsulfanylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2210400
N-[4-(2-amino-2-oxoethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 31861495
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 43020280
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
(2-anilino-2-oxoethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7186546
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 47005068
N-(3-amino-2-methylpropyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 119997351
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 34114329
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 55460555

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate (CID 55345944) is dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccccc2SCc2c(C)noc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is AODHFBQRICPHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-13-19(14(2)31-25-13)12-32-20-8-6-5-7-18(20)21(26)24-17-10-15(22(27)29-3)9-16(11-17)23(28)30-4/h5-11H,12H2,1-4H3,(H,24,26).
What are the key properties of dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 454.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55345944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).