[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

C25H25FN2O4S — CID 51671511

IUPAC[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
SMILESO=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C25H25FN2O4S/c26-18-10-8-17(9-11-18)25-13-12-23(30)28(25)21(15-33-25)24(31)32-14-22(29)27-20-7-3-5-16-4-1-2-6-19(16)20/h1-2,4,6,8-11,20-21H,3,5,7,12-15H2,(H,27,29)/t20-,21-,25+/m0/s1
InChIKeyLTTBHUYONXRNSM-STWLZBDKSA-N
MW468.55 g/mol
LogP3.45
Rot. Bonds5

About [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

[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 (PubChem CID 51671511) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID51671511
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name[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
SMILESO=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C25H25FN2O4S/c26-18-10-8-17(9-11-18)25-13-12-23(30)28(25)21(15-33-25)24(31)32-14-22(29)27-20-7-3-5-16-4-1-2-6-19(16)20/h1-2,4,6,8-11,20-21H,3,5,7,12-15H2,(H,27,29)/t20-,21-,25+/m0/s1
InChIKeyLTTBHUYONXRNSM-STWLZBDKSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[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
[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-(2,4,6-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] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552388
[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-[2-(4-fluoroanilino)-2-oxoethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4029271
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793360
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566891
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(3-fluorophenyl)acetate
CID 8589815
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [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?
The InChIKey is LTTBHUYONXRNSM-STWLZBDKSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c26-18-10-8-17(9-11-18)25-13-12-23(30)28(25)21(15-33-25)24(31)32-14-22(29)27-20-7-3-5-16-4-1-2-6-19(16)20/h1-2,4,6,8-11,20-21H,3,5,7,12-15H2,(H,27,29)/t20-,21-,25+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 468.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 51671511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).