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

C12H11N3O4S — CID 102741554

IUPAC5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1ncc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O4S/c1-7-13-5-9(20-7)6-14-12(17)10-4-8(16)2-3-11(10)15(18)19/h2-5,16H,6H2,1H3,(H,14,17)
InChIKeyQWMRFTLEYRUZEY-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.00
Rot. Bonds4

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

5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 102741554) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID102741554
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1ncc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O4S/c1-7-13-5-9(20-7)6-14-12(17)10-4-8(16)2-3-11(10)15(18)19/h2-5,16H,6H2,1H3,(H,14,17)
InChIKeyQWMRFTLEYRUZEY-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-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-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 102741722
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
2,5-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855023
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 61225336
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitrobenzamide
CID 62161384
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
2-amino-4-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 115413011

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide (CID 102741554) is 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is Cc1ncc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is QWMRFTLEYRUZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-7-13-5-9(20-7)6-14-12(17)10-4-8(16)2-3-11(10)15(18)19/h2-5,16H,6H2,1H3,(H,14,17).
What are the key properties of 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide?
5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-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 5-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 102741554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).