(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H18N2O5S — CID 61152671

IUPAC(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CC(O)C[C@H]1C(=O)O)CS2
InChIInChI=1S/C13H18N2O5S/c1-13-3-2-10(17)15(13)9(6-21-13)11(18)14-5-7(16)4-8(14)12(19)20/h7-9,16H,2-6H2,1H3,(H,19,20)/t7?,8-,9?,13?/m0/s1
InChIKeyLTFVZOOWRIBFIM-WDZMETOFSA-N
MW314.36 g/mol
LogP-0.51
Rot. Bonds2

About (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61152671) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61152671
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CC(O)C[C@H]1C(=O)O)CS2
InChIInChI=1S/C13H18N2O5S/c1-13-3-2-10(17)15(13)9(6-21-13)11(18)14-5-7(16)4-8(14)12(19)20/h7-9,16H,2-6H2,1H3,(H,19,20)/t7?,8-,9?,13?/m0/s1
InChIKeyLTFVZOOWRIBFIM-WDZMETOFSA-N
XLogP-0.51
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356843
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136716
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
CID 43170442
2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
CID 64603370
2-[(2S)-1-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-2-yl]acetic acid
CID 129431614
N-[(3-hydroxycyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 66005554
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
(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
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
(3S,7aS)-7a-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 51968612
(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 124834381

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 61152671) is (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CC12CCC(=O)N1C(C(=O)N1CC(O)C[C@H]1C(=O)O)CS2.
What is the InChIKey of (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LTFVZOOWRIBFIM-WDZMETOFSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13-3-2-10(17)15(13)9(6-21-13)11(18)14-5-7(16)4-8(14)12(19)20/h7-9,16H,2-6H2,1H3,(H,19,20)/t7?,8-,9?,13?/m0/s1.
What are the key properties of (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).