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

C21H20ClN3O6S — CID 55466696

IUPACN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1OC
InChIInChI=1S/C21H20ClN3O6S/c1-12-19(13-4-6-14(22)7-5-13)23-21(32-12)24-20(26)15-10-17(30-3)18(31-9-8-29-2)11-16(15)25(27)28/h4-7,10-11H,8-9H2,1-3H3,(H,23,24,26)
InChIKeyZNQBPXOTMVYRDN-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.97
Rot. Bonds9

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

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55466696) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55466696
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1OC
InChIInChI=1S/C21H20ClN3O6S/c1-12-19(13-4-6-14(22)7-5-13)23-21(32-12)24-20(26)15-10-17(30-3)18(31-9-8-29-2)11-16(15)25(27)28/h4-7,10-11H,8-9H2,1-3H3,(H,23,24,26)
InChIKeyZNQBPXOTMVYRDN-UHFFFAOYSA-N
XLogP4.97
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466862
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 55688928
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19195269
5-methoxy-4-(2-methoxyethoxy)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 55466944
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 24677175
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 8780968
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55466696) is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1OC.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is ZNQBPXOTMVYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-12-19(13-4-6-14(22)7-5-13)23-21(32-12)24-20(26)15-10-17(30-3)18(31-9-8-29-2)11-16(15)25(27)28/h4-7,10-11H,8-9H2,1-3H3,(H,23,24,26).
What are the key properties of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 477.93 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55466696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).