[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C20H23NO4S — CID 7822588

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)c1ccc3c(c1)CCCC3)CS2
InChIInChI=1S/C20H23NO4S/c1-20-9-8-18(23)21(20)16(12-26-20)19(24)25-11-17(22)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,16H,2-5,8-9,11-12H2,1H3/t16-,20+/m1/s1
InChIKeySDFWKCFBFCSLCN-UZLBHIALSA-N
MW373.47 g/mol
LogP2.75
Rot. Bonds4

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822588) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822588
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)c1ccc3c(c1)CCCC3)CS2
InChIInChI=1S/C20H23NO4S/c1-20-9-8-18(23)21(20)16(12-26-20)19(24)25-11-17(22)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,16H,2-5,8-9,11-12H2,1H3/t16-,20+/m1/s1
InChIKeySDFWKCFBFCSLCN-UZLBHIALSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 9476309
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822666
[2-(3-fluorophenyl)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8676123
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581169
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822614
(2-amino-2-oxoethyl) (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823013
(4-methoxycarbonylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823022
(4-methylphenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822528
(2-benzamido-2-oxoethyl) (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822801
(4-fluorophenyl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 78763649
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823406
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 42902246

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7822588) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)c1ccc3c(c1)CCCC3)CS2.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is SDFWKCFBFCSLCN-UZLBHIALSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20-9-8-18(23)21(20)16(12-26-20)19(24)25-11-17(22)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,16H,2-5,8-9,11-12H2,1H3/t16-,20+/m1/s1.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).