2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide

C14H15N3O4S — CID 96997209

IUPAC2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide
SMILESCCc1ncc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H15N3O4S/c1-2-13-15-8-12(22-13)14(19)16-7-11(18)9-3-5-10(6-4-9)17(20)21/h3-6,8,11,18H,2,7H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyLNAGXCJOIAVDLT-LLVKDONJSA-N
MW321.36 g/mol
LogP2.08
Rot. Bonds6

About 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide

2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 96997209) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID96997209
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide
SMILESCCc1ncc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H15N3O4S/c1-2-13-15-8-12(22-13)14(19)16-7-11(18)9-3-5-10(6-4-9)17(20)21/h3-6,8,11,18H,2,7H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyLNAGXCJOIAVDLT-LLVKDONJSA-N
XLogP2.08
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 31617365
2-ethyl-N-(2-hydroxypropyl)-1,3-thiazole-5-carboxamide
CID 110907781
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyridine-4-carboxamide
CID 43004373
3-amino-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]pyrazine-2-carboxamide
CID 43039205
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-2-methoxybenzamide
CID 2382187
2-ethyl-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1,3-thiazole-5-carboxamide
CID 110907802
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide (CID 96997209) is 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide is CCc1ncc(C(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LNAGXCJOIAVDLT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-2-13-15-8-12(22-13)14(19)16-7-11(18)9-3-5-10(6-4-9)17(20)21/h3-6,8,11,18H,2,7H2,1H3,(H,16,19)/t11-/m1/s1.
What are the key properties of 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide?
2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 96997209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).