4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid

C19H16N2O5S — CID 20993157

IUPAC4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)sc1C(=O)O
InChIInChI=1S/C19H16N2O5S/c1-2-16-17(19(22)23)27-18(20-16)13-4-3-5-15(10-13)26-11-12-6-8-14(9-7-12)21(24)25/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyMZMNTQNQOXOXJF-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.56
Rot. Bonds7

About 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 20993157) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID20993157
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)sc1C(=O)O
InChIInChI=1S/C19H16N2O5S/c1-2-16-17(19(22)23)27-18(20-16)13-4-3-5-15(10-13)26-11-12-6-8-14(9-7-12)21(24)25/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyMZMNTQNQOXOXJF-UHFFFAOYSA-N
XLogP4.56
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-ethyl-2-[3-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987863
4-ethyl-2-[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 22683034
4-ethyl-2-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984956
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20993409
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
4-ethyl-2-[4-(3-methoxyphenoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20987539
4-ethyl-2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazole-5-carboxylic acid
CID 20987877
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20984131

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid (CID 20993157) is 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MZMNTQNQOXOXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-16-17(19(22)23)27-18(20-16)13-4-3-5-15(10-13)26-11-12-6-8-14(9-7-12)21(24)25/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 20993157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).