2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide

C12H11N3O4S — CID 103746398

IUPAC2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1ncc(CNC(=O)c2cccc([N+](=O)[O-])c2O)s1
InChIInChI=1S/C12H11N3O4S/c1-7-13-5-8(20-7)6-14-12(17)9-3-2-4-10(11(9)16)15(18)19/h2-5,16H,6H2,1H3,(H,14,17)
InChIKeyDCUYBLITBAYESB-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.00
Rot. Bonds4

About 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide

2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (PubChem CID 103746398) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
PubChem CID103746398
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1ncc(CNC(=O)c2cccc([N+](=O)[O-])c2O)s1
InChIInChI=1S/C12H11N3O4S/c1-7-13-5-8(20-7)6-14-12(17)9-3-2-4-10(11(9)16)15(18)19/h2-5,16H,6H2,1H3,(H,14,17)
InChIKeyDCUYBLITBAYESB-UHFFFAOYSA-N
XLogP2.00
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.00
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

5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 102741554
2-hydroxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
CID 103800333
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62159905
5-(methylamino)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62176174
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
CID 103749147
2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
CID 46466364
N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103800416
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
2-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78916971

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide (CID 103746398) is 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is Cc1ncc(CNC(=O)c2cccc([N+](=O)[O-])c2O)s1.
What is the InChIKey of 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
The InChIKey is DCUYBLITBAYESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-7-13-5-8(20-7)6-14-12(17)9-3-2-4-10(11(9)16)15(18)19/h2-5,16H,6H2,1H3,(H,14,17).
What are the key properties of 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide?
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide has a molecular weight of 293.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103746398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).