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

C13H18N2O4S — CID 61136716

IUPAC(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CCC[C@H]1C(=O)O)CS2
InChIInChI=1S/C13H18N2O4S/c1-13-5-4-10(16)15(13)9(7-20-13)11(17)14-6-2-3-8(14)12(18)19/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9?,13?/m0/s1
InChIKeyXIXMXPKAJDBIOD-BVDKZHGWSA-N
MW298.36 g/mol
LogP0.52
Rot. Bonds2

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

(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61136716) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 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)pyrrolidine-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)pyrrolidine-2-carboxylic acid
PubChem CID61136716
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CCC[C@H]1C(=O)O)CS2
InChIInChI=1S/C13H18N2O4S/c1-13-5-4-10(16)15(13)9(7-20-13)11(17)14-6-2-3-8(14)12(18)19/h8-9H,2-7H2,1H3,(H,18,19)/t8-,9?,13?/m0/s1
InChIKeyXIXMXPKAJDBIOD-BVDKZHGWSA-N
XLogP0.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4R)-3-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145126
(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
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
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
(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
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
CID 119593838
cis-(1S,3R)-3-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120676830
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
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
(3S,7aS)-3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 95378584
(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

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)pyrrolidine-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)pyrrolidine-2-carboxylic acid (CID 61136716) is (2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-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)pyrrolidine-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)pyrrolidine-2-carboxylic acid is CC12CCC(=O)N1C(C(=O)N1CCC[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)pyrrolidine-2-carboxylic acid?
The InChIKey is XIXMXPKAJDBIOD-BVDKZHGWSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13-5-4-10(16)15(13)9(7-20-13)11(17)14-6-2-3-8(14)12(18)19/h8-9H,2-7H2,1H3,(H,18,19)/t8-,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)pyrrolidine-2-carboxylic acid?
(2S)-1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).