N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide

C19H17N3O5S — CID 1347289

IUPACN-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(OC)c(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2C)c1
InChIInChI=1S/C19H17N3O5S/c1-11-17(15-10-14(26-2)8-9-16(15)27-3)20-19(28-11)21-18(23)12-4-6-13(7-5-12)22(24)25/h4-10H,1-3H3,(H,20,21,23)
InChIKeyIFDNGMGPYSWHTK-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.30
Rot. Bonds6

About N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 1347289) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID1347289
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(OC)c(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2C)c1
InChIInChI=1S/C19H17N3O5S/c1-11-17(15-10-14(26-2)8-9-16(15)27-3)20-19(28-11)21-18(23)12-4-6-13(7-5-12)22(24)25/h4-10H,1-3H3,(H,20,21,23)
InChIKeyIFDNGMGPYSWHTK-UHFFFAOYSA-N
XLogP4.30
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 1347289) is N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide is COc1ccc(OC)c(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2C)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is IFDNGMGPYSWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-11-17(15-10-14(26-2)8-9-16(15)27-3)20-19(28-11)21-18(23)12-4-6-13(7-5-12)22(24)25/h4-10H,1-3H3,(H,20,21,23).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 399.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1347289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).