[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H21ClN2O4S — CID 8581109

IUPAC[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-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)NCCc1cccc(Cl)c1)CS2
InChIInChI=1S/C18H21ClN2O4S/c1-18-7-5-16(23)21(18)14(11-26-18)17(24)25-10-15(22)20-8-6-12-3-2-4-13(19)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyOTYYJJRUHYSMNC-KBXCAEBGSA-N
MW396.90 g/mol
LogP2.00
Rot. Bonds6

About [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 8581109) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID8581109
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-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)NCCc1cccc(Cl)c1)CS2
InChIInChI=1S/C18H21ClN2O4S/c1-18-7-5-16(23)21(18)14(11-26-18)17(24)25-10-15(22)20-8-6-12-3-2-4-13(19)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyOTYYJJRUHYSMNC-KBXCAEBGSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581110
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822497
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822496
[2-oxo-2-(2-phenylethylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823342
[2-(3-chloroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823259
[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-benzamido-2-oxoethyl) (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822801
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581114
[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-oxo-2-(propylcarbamoylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822867
[2-(3-acetylanilino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823074
[2-(3-fluoroanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822396

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 8581109) is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-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)NCCc1cccc(Cl)c1)CS2.
What is the InChIKey of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is OTYYJJRUHYSMNC-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-18-7-5-16(23)21(18)14(11-26-18)17(24)25-10-15(22)20-8-6-12-3-2-4-13(19)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,22)/t14-,18+/m0/s1.
What are the key properties of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 396.90 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 8581109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).