(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

C18H14N2O5S — CID 55388533

IUPAC(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O5S/c1-11-3-5-12(6-4-11)17-19-14(10-26-17)18(21)25-16-8-7-13(24-2)9-15(16)20(22)23/h3-10H,1-2H3
InChIKeyZVMXOVMEAUGYOA-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.25
Rot. Bonds5

About (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate

(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 55388533) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID55388533
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O5S/c1-11-3-5-12(6-4-11)17-19-14(10-26-17)18(21)25-16-8-7-13(24-2)9-15(16)20(22)23/h3-10H,1-2H3
InChIKeyZVMXOVMEAUGYOA-UHFFFAOYSA-N
XLogP4.25
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27674976
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55507769
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660791
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 55388533) is (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(OC(=O)c2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZVMXOVMEAUGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-11-3-5-12(6-4-11)17-19-14(10-26-17)18(21)25-16-8-7-13(24-2)9-15(16)20(22)23/h3-10H,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate?
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).