2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid

C14H12N2O4S — CID 124528438

IUPAC2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1cccnc1
InChIInChI=1S/C14H12N2O4S/c17-10(18)6-9-11(12(19)8-2-1-3-15-7-8)14-16(13(9)20)4-5-21-14/h1-3,7,9H,4-6H2,(H,17,18)/t9-/m0/s1
InChIKeyOFVKIGYFPGGJSJ-VIFPVBQESA-N
MW304.33 g/mol
LogP1.16
Rot. Bonds4

About 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid

2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid (PubChem CID 124528438) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
PubChem CID124528438
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1cccnc1
InChIInChI=1S/C14H12N2O4S/c17-10(18)6-9-11(12(19)8-2-1-3-15-7-8)14-16(13(9)20)4-5-21-14/h1-3,7,9H,4-6H2,(H,17,18)/t9-/m0/s1
InChIKeyOFVKIGYFPGGJSJ-VIFPVBQESA-N
XLogP1.16
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid (CID 124528438) is 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid is O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1cccnc1.
What is the InChIKey of 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
The InChIKey is OFVKIGYFPGGJSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-10(18)6-9-11(12(19)8-2-1-3-15-7-8)14-16(13(9)20)4-5-21-14/h1-3,7,9H,4-6H2,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid?
2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid has a molecular weight of 304.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-5-oxo-7-(pyridine-3-carbonyl)-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]acetic acid is sourced from PubChem (CID 124528438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).