2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid

C20H19N3O5S — CID 122508719

IUPAC2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(=O)O)c(NC4COC4)s3)c2)C1=O
InChIInChI=1S/C20H19N3O5S/c1-23-8-7-20(27,19(23)26)6-5-12-3-2-4-13(9-12)16-22-15(18(24)25)17(29-16)21-14-10-28-11-14/h2-4,9,14,21,27H,7-8,10-11H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyCSUFESRDTIAXTK-FQEVSTJZSA-N
MW413.46 g/mol
LogP1.26
Rot. Bonds4

About 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid

2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 122508719) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID122508719
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(=O)O)c(NC4COC4)s3)c2)C1=O
InChIInChI=1S/C20H19N3O5S/c1-23-8-7-20(27,19(23)26)6-5-12-3-2-4-13(9-12)16-22-15(18(24)25)17(29-16)21-14-10-28-11-14/h2-4,9,14,21,27H,7-8,10-11H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyCSUFESRDTIAXTK-FQEVSTJZSA-N
XLogP1.26
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid (CID 122508719) is 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid is CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(=O)O)c(NC4COC4)s3)c2)C1=O.
What is the InChIKey of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is CSUFESRDTIAXTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23-8-7-20(27,19(23)26)6-5-12-3-2-4-13(9-12)16-22-15(18(24)25)17(29-16)21-14-10-28-11-14/h2-4,9,14,21,27H,7-8,10-11H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid?
2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 413.46 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 122508719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).