ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate

C20H21N3O4S2 — CID 29283607

IUPACethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccccc2SCc2c(C)noc2C)n1
InChIInChI=1S/C20H21N3O4S2/c1-4-26-18(24)9-14-10-29-20(21-14)22-19(25)15-7-5-6-8-17(15)28-11-16-12(2)23-27-13(16)3/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,25)
InChIKeyFOCALFMPMYUGMU-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.40
Rot. Bonds8

About ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 29283607) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID29283607
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccccc2SCc2c(C)noc2C)n1
InChIInChI=1S/C20H21N3O4S2/c1-4-26-18(24)9-14-10-29-20(21-14)22-19(25)15-7-5-6-8-17(15)28-11-16-12(2)23-27-13(16)3/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,25)
InChIKeyFOCALFMPMYUGMU-UHFFFAOYSA-N
XLogP4.40
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 112771352
ethyl 2-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139388
ethyl 2-[2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 18139425
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-pentan-3-ylbenzamide
CID 78782472
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 34114329
ethyl 2-[2-[(2,3-difluorobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 60620680
ethyl 2-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 43019001
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-phenoxyphenyl)benzamide
CID 36709348
ethyl 2-[2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 1147646
ethyl 2-[2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 24598315
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide
CID 38166006
dimethyl 5-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345944

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 29283607) is ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccccc2SCc2c(C)noc2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FOCALFMPMYUGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-4-26-18(24)9-14-10-29-20(21-14)22-19(25)15-7-5-6-8-17(15)28-11-16-12(2)23-27-13(16)3/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,25).
What are the key properties of ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 431.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 29283607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).