[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate

C19H16N2O6S — CID 8708451

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1cccc(-c2nc(COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C19H16N2O6S/c1-25-15-5-3-4-12(8-15)18-20-14(11-28-18)10-27-19(22)13-6-7-17(26-2)16(9-13)21(23)24/h3-9,11H,10H2,1-2H3
InChIKeyBBUHNFMLRKWUTO-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.09
Rot. Bonds7

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate (PubChem CID 8708451) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
PubChem CID8708451
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1cccc(-c2nc(COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C19H16N2O6S/c1-25-15-5-3-4-12(8-15)18-20-14(11-28-18)10-27-19(22)13-6-7-17(26-2)16(9-13)21(23)24/h3-9,11H,10H2,1-2H3
InChIKeyBBUHNFMLRKWUTO-UHFFFAOYSA-N
XLogP4.09
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-nitrophenoxy)acetate
CID 40561219
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(carbamoylamino)benzoate
CID 8804178
1-[3-methoxy-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]ethanone
CID 26036629
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-3-nitrobenzoate
CID 7795094

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate (CID 8708451) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate is COc1cccc(-c2nc(COC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is BBUHNFMLRKWUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-25-15-5-3-4-12(8-15)18-20-14(11-28-18)10-27-19(22)13-6-7-17(26-2)16(9-13)21(23)24/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 400.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8708451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).