(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

C12H16N2O4S2 — CID 61145126

IUPAC(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
SMILESCC12CCC(=O)N1C(C(=O)N1CSC[C@H]1C(=O)O)CS2
InChIInChI=1S/C12H16N2O4S2/c1-12-3-2-9(15)14(12)7(5-20-12)10(16)13-6-19-4-8(13)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)/t7?,8-,12?/m0/s1
InChIKeyQDZREROWDMBRLI-XIGTVVQJSA-N
MW316.40 g/mol
LogP0.43
Rot. Bonds2

About (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

(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 (PubChem CID 61145126) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID61145126
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(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
SMILESCC12CCC(=O)N1C(C(=O)N1CSC[C@H]1C(=O)O)CS2
InChIInChI=1S/C12H16N2O4S2/c1-12-3-2-9(15)14(12)7(5-20-12)10(16)13-6-19-4-8(13)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)/t7?,8-,12?/m0/s1
InChIKeyQDZREROWDMBRLI-XIGTVVQJSA-N
XLogP0.43
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperidine-4-carboxylic acid
CID 43170442
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
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
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
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,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
(3S,7aS)-7a-methyl-5-oxo-N-pyrrol-1-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 96792221
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12CCC(=O)N1C(C(=O)N1CSC[C@H]1C(=O)O)CS2.
What is the InChIKey of (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?
The InChIKey is QDZREROWDMBRLI-XIGTVVQJSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-12-3-2-9(15)14(12)7(5-20-12)10(16)13-6-19-4-8(13)11(17)18/h7-8H,2-6H2,1H3,(H,17,18)/t7?,8-,12?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.40 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 61145126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).