N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C22H21N3O7S — CID 55466862

IUPACN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1OC
InChIInChI=1S/C22H21N3O7S/c1-13(26)20-19(14-7-5-4-6-8-14)23-22(33-20)24-21(27)15-11-17(31-3)18(32-10-9-30-2)12-16(15)25(28)29/h4-8,11-12H,9-10H2,1-3H3,(H,23,24,27)
InChIKeyZGCSUJBVIGKXBJ-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.21
Rot. Bonds10

About N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55466862) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55466862
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1OC
InChIInChI=1S/C22H21N3O7S/c1-13(26)20-19(14-7-5-4-6-8-14)23-22(33-20)24-21(27)15-11-17(31-3)18(32-10-9-30-2)12-16(15)25(28)29/h4-8,11-12H,9-10H2,1-3H3,(H,23,24,27)
InChIKeyZGCSUJBVIGKXBJ-UHFFFAOYSA-N
XLogP4.21
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 55688928
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466696
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 3540513
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
5-methoxy-4-(2-methoxyethoxy)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 55466944
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-bromo-5-methoxybenzamide
CID 26196544
ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4261500
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55466862) is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1OC.
What is the InChIKey of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is ZGCSUJBVIGKXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-13(26)20-19(14-7-5-4-6-8-14)23-22(33-20)24-21(27)15-11-17(31-3)18(32-10-9-30-2)12-16(15)25(28)29/h4-8,11-12H,9-10H2,1-3H3,(H,23,24,27).
What are the key properties of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 471.49 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55466862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).