2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole

C22H24N2O6S2 — CID 162038961

IUPAC2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
SMILESCCOc1cc([C@H](Cc2cccc(-c3nccs3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C22H24N2O6S2/c1-4-30-20-13-15(8-9-19(20)29-2)17(14-32(3,27)28)12-16-6-5-7-18(21(16)24(25)26)22-23-10-11-31-22/h5-11,13,17H,4,12,14H2,1-3H3/t17-/m1/s1
InChIKeyZGXHPPQIZXPNSO-QGZVFWFLSA-N
MW476.58 g/mol
LogP4.50
Rot. Bonds10

About 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole

2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole (PubChem CID 162038961) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
PubChem CID162038961
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
SMILESCCOc1cc([C@H](Cc2cccc(-c3nccs3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C22H24N2O6S2/c1-4-30-20-13-15(8-9-19(20)29-2)17(14-32(3,27)28)12-16-6-5-7-18(21(16)24(25)26)22-23-10-11-31-22/h5-11,13,17H,4,12,14H2,1-3H3/t17-/m1/s1
InChIKeyZGXHPPQIZXPNSO-QGZVFWFLSA-N
XLogP4.50
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.50
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-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 158840767
2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
CID 159981976
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline
CID 142292070
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 157144216
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
carbanide;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one;2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-6-(5-fluoropyrimidin-2-yl)aniline;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-5-fluoropyrimidine;2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tungsten
CID 161108639
7-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;2-bromo-6-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]aniline;1-bromo-3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrobenzene;1-bromo-3-fluoro-2-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
CID 161055015
N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide
CID 175007704
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole?
The IUPAC name of 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole (CID 162038961) is 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole.
What is the SMILES notation for 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole?
The canonical SMILES for 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole is CCOc1cc([C@H](Cc2cccc(-c3nccs3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.
What is the InChIKey of 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole?
The InChIKey is ZGXHPPQIZXPNSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-4-30-20-13-15(8-9-19(20)29-2)17(14-32(3,27)28)12-16-6-5-7-18(21(16)24(25)26)22-23-10-11-31-22/h5-11,13,17H,4,12,14H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole?
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole has a molecular weight of 476.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole is sourced from PubChem (CID 162038961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).