[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

C20H17ClFN3O4S — CID 2459598

IUPAC[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
SMILESO=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H17ClFN3O4S/c21-13-3-6-16(23-9-13)24-17(26)10-29-19(28)15-11-30-20(8-7-18(27)25(15)20)12-1-4-14(22)5-2-12/h1-6,9,15H,7-8,10-11H2,(H,23,24,26)/t15-,20+/m0/s1
InChIKeyFRCFJKRLHOOYTB-MGPUTAFESA-N
MW449.89 g/mol
LogP2.95
Rot. Bonds5

About [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

[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 (PubChem CID 2459598) has the molecular formula C20H17ClFN3O4S and a molecular weight of 449.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID2459598
Molecular FormulaC20H17ClFN3O4S
Molecular Weight449.89 g/mol
Exact Mass449.06
IUPAC Name[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
SMILESO=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H17ClFN3O4S/c21-13-3-6-16(23-9-13)24-17(26)10-29-19(28)15-11-30-20(8-7-18(27)25(15)20)12-1-4-14(22)5-2-12/h1-6,9,15H,7-8,10-11H2,(H,23,24,26)/t15-,20+/m0/s1
InChIKeyFRCFJKRLHOOYTB-MGPUTAFESA-N
XLogP2.95
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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
[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-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-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-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-(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-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978869
[2-oxo-2-(propylamino)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979065
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978828
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S,7aS)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2482390
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978921

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc(Cl)cn1.
What is the InChIKey of [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?
The InChIKey is FRCFJKRLHOOYTB-MGPUTAFESA-N. The full InChI is InChI=1S/C20H17ClFN3O4S/c21-13-3-6-16(23-9-13)24-17(26)10-29-19(28)15-11-30-20(8-7-18(27)25(15)20)12-1-4-14(22)5-2-12/h1-6,9,15H,7-8,10-11H2,(H,23,24,26)/t15-,20+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 449.89 g/mol, XLogP of 2.95, 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-pyridinyl)amino]-2-oxoethyl] (3R,7aR)-7a-(4-fluorophenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 2459598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).