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

C19H17N3O6S — CID 46549702

IUPAC2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)NCc3cc([N+](=O)[O-])ccc3O)cs2)c1OC
InChIInChI=1S/C19H17N3O6S/c1-27-16-5-3-4-13(17(16)28-2)19-21-14(10-29-19)18(24)20-9-11-8-12(22(25)26)6-7-15(11)23/h3-8,10,23H,9H2,1-2H3,(H,20,24)
InChIKeySNGYVOATZCHVCZ-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.37
Rot. Bonds7

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

2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46549702) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46549702
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)NCc3cc([N+](=O)[O-])ccc3O)cs2)c1OC
InChIInChI=1S/C19H17N3O6S/c1-27-16-5-3-4-13(17(16)28-2)19-21-14(10-29-19)18(24)20-9-11-8-12(22(25)26)6-7-15(11)23/h3-8,10,23H,9H2,1-2H3,(H,20,24)
InChIKeySNGYVOATZCHVCZ-UHFFFAOYSA-N
XLogP3.37
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethoxyphenyl)-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 146154055
2-(2,3-dimethoxyphenyl)-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 46560358
2-(2,3-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 24671897
N'-benzoyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 36716067
2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
CID 52618910
2-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
2-(2,3-dimethoxyphenyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,3-thiazole-4-carboxamide
CID 24672068
2-(2,3-dimethoxyphenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]-1,3-thiazole-4-carboxamide
CID 37271822
2-(2,3-dimethoxyphenyl)-4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 60586449
2-(2-aminoethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620520
2-(2,3-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 24671896
N-(5-chloro-2-methylphenyl)-2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 36751297

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 46549702) is 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is COc1cccc(-c2nc(C(=O)NCc3cc([N+](=O)[O-])ccc3O)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SNGYVOATZCHVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-27-16-5-3-4-13(17(16)28-2)19-21-14(10-29-19)18(24)20-9-11-8-12(22(25)26)6-7-15(11)23/h3-8,10,23H,9H2,1-2H3,(H,20,24).
What are the key properties of 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46549702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).