[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

C18H15N3O3S2 — CID 94345269

IUPAC[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1csc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H]1c1ccsc1
InChIInChI=1S/C18H15N3O3S2/c22-18(20-7-2-5-16(20)13-6-8-25-10-13)15-11-26-17(19-15)12-3-1-4-14(9-12)21(23)24/h1,3-4,6,8-11,16H,2,5,7H2/t16-/m1/s1
InChIKeyFYFOHIDEIANYPU-MRXNPFEDSA-N
MW385.47 g/mol
LogP4.76
Rot. Bonds4

About [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 94345269) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID94345269
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1csc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H]1c1ccsc1
InChIInChI=1S/C18H15N3O3S2/c22-18(20-7-2-5-16(20)13-6-8-25-10-13)15-11-26-17(19-15)12-3-1-4-14(9-12)21(23)24/h1,3-4,6,8-11,16H,2,5,7H2/t16-/m1/s1
InChIKeyFYFOHIDEIANYPU-MRXNPFEDSA-N
XLogP4.76
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[1-(3-nitrophenyl)pyrazol-3-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51949223
(4-cyclohexyloxypiperidin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 86873725
(6-fluoro-2-pyridinyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 115497489
(6-methyl-2-pyridinyl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948058
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119639393
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 110022928
(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119580818
(2S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119364879
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866933
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
(2-phenyl-1,3-thiazol-5-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51949242

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 94345269) is [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1csc(-c2cccc([N+](=O)[O-])c2)n1)N1CCC[C@@H]1c1ccsc1.
What is the InChIKey of [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is FYFOHIDEIANYPU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-18(20-7-2-5-16(20)13-6-8-25-10-13)15-11-26-17(19-15)12-3-1-4-14(9-12)21(23)24/h1,3-4,6,8-11,16H,2,5,7H2/t16-/m1/s1.
What are the key properties of [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 385.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 94345269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).