N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide

C21H20N4O7S — CID 36666226

IUPACN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H20N4O7S/c1-11(26)22-13-7-5-12(6-8-13)15-10-33-21(23-15)24-20(27)14-9-16(30-2)18(31-3)19(32-4)17(14)25(28)29/h5-10H,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyULUGWNLOMPGDTL-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.95
Rot. Bonds8

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

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 36666226) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID36666226
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC NameN-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H20N4O7S/c1-11(26)22-13-7-5-12(6-8-13)15-10-33-21(23-15)24-20(27)14-9-16(30-2)18(31-3)19(32-4)17(14)25(28)29/h5-10H,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyULUGWNLOMPGDTL-UHFFFAOYSA-N
XLogP3.95
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414517
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
3,4,5-trimethoxy-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-nitrobenzamide
CID 55497555
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1186583
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-nitro-2-piperidin-1-ylbenzamide
CID 26893855
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 19195145
N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55585807

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 36666226) is N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is ULUGWNLOMPGDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7S/c1-11(26)22-13-7-5-12(6-8-13)15-10-33-21(23-15)24-20(27)14-9-16(30-2)18(31-3)19(32-4)17(14)25(28)29/h5-10H,1-4H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 472.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 36666226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).