2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde

C18H14N2O5S — CID 38926198

IUPAC2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
SMILESCOc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3C=O)cs2)c1
InChIInChI=1S/C18H14N2O5S/c1-24-16-4-2-3-12(8-16)18-19-14(11-26-18)10-25-17-6-5-15(20(22)23)7-13(17)9-21/h2-9,11H,10H2,1H3
InChIKeyBAUSPVDLSGRRTK-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.12
Rot. Bonds7

About 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde

2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde (PubChem CID 38926198) has the molecular formula C18H14N2O5S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
PubChem CID38926198
Molecular FormulaC18H14N2O5S
Molecular Weight370.39 g/mol
Exact Mass370.06
IUPAC Name2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde
SMILESCOc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3C=O)cs2)c1
InChIInChI=1S/C18H14N2O5S/c1-24-16-4-2-3-12(8-16)18-19-14(11-26-18)10-25-17-6-5-15(20(22)23)7-13(17)9-21/h2-9,11H,10H2,1H3
InChIKeyBAUSPVDLSGRRTK-UHFFFAOYSA-N
XLogP4.12
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-2-[(2-phenyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 24617834
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
4-[(5-fluoro-2-nitrophenoxy)methyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 9492660
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
CID 66155835
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
2-(4-fluorophenyl)-4-[(4-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole
CID 8537624
2-(2,3-dimethoxyphenyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
CID 52618910
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
CID 40561219
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde (CID 38926198) is 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde is COc1cccc(-c2nc(COc3ccc([N+](=O)[O-])cc3C=O)cs2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde?
The InChIKey is BAUSPVDLSGRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S/c1-24-16-4-2-3-12(8-16)18-19-14(11-26-18)10-25-17-6-5-15(20(22)23)7-13(17)9-21/h2-9,11H,10H2,1H3.
What are the key properties of 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde?
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde has a molecular weight of 370.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 38926198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).