2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid

C13H18N2O4S — CID 64603370

IUPAC2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CC(CC(=O)O)C1)CS2
InChIInChI=1S/C13H18N2O4S/c1-13-3-2-10(16)15(13)9(7-20-13)12(19)14-5-8(6-14)4-11(17)18/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyNVRNDMDPQSXTHG-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.37
Rot. Bonds3

About 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid

2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64603370) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64603370
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid
SMILESCC12CCC(=O)N1C(C(=O)N1CC(CC(=O)O)C1)CS2
InChIInChI=1S/C13H18N2O4S/c1-13-3-2-10(16)15(13)9(7-20-13)12(19)14-5-8(6-14)4-11(17)18/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyNVRNDMDPQSXTHG-UHFFFAOYSA-N
XLogP0.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid is CC12CCC(=O)N1C(C(=O)N1CC(CC(=O)O)C1)CS2.
What is the InChIKey of 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is NVRNDMDPQSXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13-3-2-10(16)15(13)9(7-20-13)12(19)14-5-8(6-14)4-11(17)18/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).