[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C23H19N3O6S2 — CID 46610766

IUPAC[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)c3ccc(N4CCCC4=O)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C23H19N3O6S2/c1-14-13-33-23(24-14)34-20-9-6-16(11-18(20)26(30)31)22(29)32-12-19(27)15-4-7-17(8-5-15)25-10-2-3-21(25)28/h4-9,11,13H,2-3,10,12H2,1H3
InChIKeyXUGIAGNGVLMAPV-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.68
Rot. Bonds8

About [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 46610766) has the molecular formula C23H19N3O6S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID46610766
Molecular FormulaC23H19N3O6S2
Molecular Weight497.55 g/mol
Exact Mass497.07
IUPAC Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)c3ccc(N4CCCC4=O)cc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C23H19N3O6S2/c1-14-13-33-23(24-14)34-20-9-6-16(11-18(20)26(30)31)22(29)32-12-19(27)15-4-7-17(8-5-15)25-10-2-3-21(25)28/h4-9,11,13H,2-3,10,12H2,1H3
InChIKeyXUGIAGNGVLMAPV-UHFFFAOYSA-N
XLogP4.68
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
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-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795591
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
ethyl 2,5-dimethyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2418000
(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2426463
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 30974098
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 55325482
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 16959167
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971907
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2469578
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 98406183

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 46610766) is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)c3ccc(N4CCCC4=O)cc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is XUGIAGNGVLMAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S2/c1-14-13-33-23(24-14)34-20-9-6-16(11-18(20)26(30)31)22(29)32-12-19(27)15-4-7-17(8-5-15)25-10-2-3-21(25)28/h4-9,11,13H,2-3,10,12H2,1H3.
What are the key properties of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 497.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 46610766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).