2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H19N3O7S2 — CID 67410574

IUPAC2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(OC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7S2/c1-27-12-3-4-15(14(8-12)21(25)26)28-9-11-2-5-16(22)20(11)6-7-29-18-19-13(10-30-18)17(23)24/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,23,24)/t11-/m1/s1
InChIKeySHPPRNVYEKTXGK-LLVKDONJSA-N
MW453.50 g/mol
LogP2.92
Rot. Bonds10

About 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410574) has the molecular formula C18H19N3O7S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67410574
Molecular FormulaC18H19N3O7S2
Molecular Weight453.50 g/mol
Exact Mass453.07
IUPAC Name2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(OC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7S2/c1-27-12-3-4-15(14(8-12)21(25)26)28-9-11-2-5-16(22)20(11)6-7-29-18-19-13(10-30-18)17(23)24/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,23,24)/t11-/m1/s1
InChIKeySHPPRNVYEKTXGK-LLVKDONJSA-N
XLogP2.92
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287921
2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91102147
2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[(2R)-2-[[3-(dimethylamino)propylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412331
2-[2-[2-[[(2-methylquinolin-6-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287308
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412306
2-[2-[(5R)-2-oxo-5-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67414362
2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287732
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634
2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91434583
2-[2-[(2R)-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413197

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410574) is 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(OC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SHPPRNVYEKTXGK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19N3O7S2/c1-27-12-3-4-15(14(8-12)21(25)26)28-9-11-2-5-16(22)20(11)6-7-29-18-19-13(10-30-18)17(23)24/h3-4,8,10-11H,2,5-7,9H2,1H3,(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).