[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone

C16H17N3O4S — CID 110022928

IUPAC[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C16H17N3O4S/c1-10(20)12-5-6-18(8-12)16(21)14-9-24-15(17-14)11-3-2-4-13(7-11)19(22)23/h2-4,7,9-10,12,20H,5-6,8H2,1H3
InChIKeyBOSZTBQVNHJYPZ-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.56
Rot. Bonds4

About [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 110022928) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID110022928
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C16H17N3O4S/c1-10(20)12-5-6-18(8-12)16(21)14-9-24-15(17-14)11-3-2-4-13(7-11)19(22)23/h2-4,7,9-10,12,20H,5-6,8H2,1H3
InChIKeyBOSZTBQVNHJYPZ-UHFFFAOYSA-N
XLogP2.56
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119639393
(3-methylpiperazin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119580818
(4-cyclohexyloxypiperidin-1-yl)-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 86873725
[3-(1-aminoethyl)piperidin-1-yl]-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119595181
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434177
[2-(3-nitrophenyl)-1,3-thiazol-4-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94345269
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026607
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone (CID 110022928) is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone is CC(O)C1CCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1.
What is the InChIKey of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is BOSZTBQVNHJYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-10(20)12-5-6-18(8-12)16(21)14-9-24-15(17-14)11-3-2-4-13(7-11)19(22)23/h2-4,7,9-10,12,20H,5-6,8H2,1H3.
What are the key properties of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone?
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 347.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 110022928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).