4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole

C18H15ClN2O4S — CID 52545143

IUPAC4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
SMILESCc1ccc(OCc2nc(COc3ccc([N+](=O)[O-])cc3Cl)cs2)cc1
InChIInChI=1S/C18H15ClN2O4S/c1-12-2-5-15(6-3-12)24-10-18-20-13(11-26-18)9-25-17-7-4-14(21(22)23)8-16(17)19/h2-8,11H,9-10H2,1H3
InChIKeyXFPNXAIQVISYJN-UHFFFAOYSA-N
MW390.85 g/mol
LogP5.17
Rot. Bonds7

About 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole

4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole (PubChem CID 52545143) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
PubChem CID52545143
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
SMILESCc1ccc(OCc2nc(COc3ccc([N+](=O)[O-])cc3Cl)cs2)cc1
InChIInChI=1S/C18H15ClN2O4S/c1-12-2-5-15(6-3-12)24-10-18-20-13(11-26-18)9-25-17-7-4-14(21(22)23)8-16(17)19/h2-8,11H,9-10H2,1H3
InChIKeyXFPNXAIQVISYJN-UHFFFAOYSA-N
XLogP5.17
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.85
LogP ≤ 55.17
H-Bond Donors ≤ 50
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

2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
3-methoxy-4-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 51297612
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-[(4-methylphenoxy)methyl]-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-1,3-thiazole
CID 52887226
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259
[5-nitro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487346
[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
CID 60888826
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477152
6-[(2-chloro-4-nitrophenoxy)methyl]-N-ethylpyridin-2-amine
CID 79233930
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
CID 35819751
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole (CID 52545143) is 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole is Cc1ccc(OCc2nc(COc3ccc([N+](=O)[O-])cc3Cl)cs2)cc1.
What is the InChIKey of 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
The InChIKey is XFPNXAIQVISYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-12-2-5-15(6-3-12)24-10-18-20-13(11-26-18)9-25-17-7-4-14(21(22)23)8-16(17)19/h2-8,11H,9-10H2,1H3.
What are the key properties of 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole?
4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole has a molecular weight of 390.85 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitrophenoxy)methyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 52545143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).