[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C22H17ClFN3O4S — CID 2539663

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C22H17ClFN3O4S/c23-15-4-1-13(10-25)17(9-15)26-19(28)11-31-21(30)18-12-32-22(8-7-20(29)27(18)22)14-2-5-16(24)6-3-14/h1-6,9,18H,7-8,11-12H2,(H,26,28)/t18-,22-/m0/s1
InChIKeyVHLPBQCFHLFKOZ-AVRDEDQJSA-N
MW473.91 g/mol
LogP3.42
Rot. Bonds5

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 2539663) has the molecular formula C22H17ClFN3O4S and a molecular weight of 473.91 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID2539663
Molecular FormulaC22H17ClFN3O4S
Molecular Weight473.91 g/mol
Exact Mass473.06
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12
InChIInChI=1S/C22H17ClFN3O4S/c23-15-4-1-13(10-25)17(9-15)26-19(28)11-31-21(30)18-12-32-22(8-7-20(29)27(18)22)14-2-5-16(24)6-3-14/h1-6,9,18H,7-8,11-12H2,(H,26,28)/t18-,22-/m0/s1
InChIKeyVHLPBQCFHLFKOZ-AVRDEDQJSA-N
XLogP3.42
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823154
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2459598
[2-(2-methoxyanilino)-2-oxoethyl] (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2511850
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2484780
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823185
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 3642772
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4855945
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4876262
[2-(2,4-difluoroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823177
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 51671511
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822411
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 2539663) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is VHLPBQCFHLFKOZ-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H17ClFN3O4S/c23-15-4-1-13(10-25)17(9-15)26-19(28)11-31-21(30)18-12-32-22(8-7-20(29)27(18)22)14-2-5-16(24)6-3-14/h1-6,9,18H,7-8,11-12H2,(H,26,28)/t18-,22-/m0/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 473.91 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3R,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 2539663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).