[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H18ClFN2O6S — CID 16529283

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClFN2O6S/c1-10-14(16(22-28-10)15-11(19)4-3-5-12(15)20)17(24)27-8-13(23)21-18(2)6-7-29(25,26)9-18/h3-5H,6-9H2,1-2H3,(H,21,23)
InChIKeyHHPSFLOYBQQMGT-UHFFFAOYSA-N
MW444.87 g/mol
LogP2.29
Rot. Bonds5

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 16529283) has the molecular formula C18H18ClFN2O6S and a molecular weight of 444.87 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID16529283
Molecular FormulaC18H18ClFN2O6S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C18H18ClFN2O6S/c1-10-14(16(22-28-10)15-11(19)4-3-5-12(15)20)17(24)27-8-13(23)21-18(2)6-7-29(25,26)9-18/h3-5H,6-9H2,1-2H3,(H,21,23)
InChIKeyHHPSFLOYBQQMGT-UHFFFAOYSA-N
XLogP2.29
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341111
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341145
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16569491
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529303

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 16529283) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is HHPSFLOYBQQMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O6S/c1-10-14(16(22-28-10)15-11(19)4-3-5-12(15)20)17(24)27-8-13(23)21-18(2)6-7-29(25,26)9-18/h3-5H,6-9H2,1-2H3,(H,21,23).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 444.87 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 16529283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).