2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide

C13H13N3O4S — CID 167884060

IUPAC2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCc1nc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2O)cs1
InChIInChI=1S/C13H13N3O4S/c1-7(10-6-21-8(2)15-10)14-13(18)9-4-3-5-11(12(9)17)16(19)20/h3-7,17H,1-2H3,(H,14,18)
InChIKeyJFFUJYXJPNFGNZ-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.56
Rot. Bonds4

About 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide

2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide (PubChem CID 167884060) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
PubChem CID167884060
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCc1nc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2O)cs1
InChIInChI=1S/C13H13N3O4S/c1-7(10-6-21-8(2)15-10)14-13(18)9-4-3-5-11(12(9)17)16(19)20/h3-7,17H,1-2H3,(H,14,18)
InChIKeyJFFUJYXJPNFGNZ-UHFFFAOYSA-N
XLogP2.56
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.56
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-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 108737296
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 108737244
4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 108737167
N-[1-(furan-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103799854
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
2-hydroxy-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104862632
2-(2,2-dimethylpropanoylamino)-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 96534453
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760051
2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide
CID 103800269
2,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108737213
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
2-hydroxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
CID 103800333

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide (CID 167884060) is 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide is Cc1nc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2O)cs1.
What is the InChIKey of 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The InChIKey is JFFUJYXJPNFGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(10-6-21-8(2)15-10)14-13(18)9-4-3-5-11(12(9)17)16(19)20/h3-7,17H,1-2H3,(H,14,18).
What are the key properties of 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide has a molecular weight of 307.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 167884060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).