4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole

C11H8Cl2N2O4S — CID 80687781

IUPAC4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
SMILESCOc1ccc(Oc2nc(Cl)c(CCl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8Cl2N2O4S/c1-18-6-2-3-8(7(4-6)15(16)17)19-11-14-10(13)9(5-12)20-11/h2-4H,5H2,1H3
InChIKeyIJVKRRHWSKLSBH-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.24
Rot. Bonds5

About 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole

4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole (PubChem CID 80687781) has the molecular formula C11H8Cl2N2O4S and a molecular weight of 335.17 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
PubChem CID80687781
Molecular FormulaC11H8Cl2N2O4S
Molecular Weight335.17 g/mol
Exact Mass333.96
IUPAC Name4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
SMILESCOc1ccc(Oc2nc(Cl)c(CCl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8Cl2N2O4S/c1-18-6-2-3-8(7(4-6)15(16)17)19-11-14-10(13)9(5-12)20-11/h2-4H,5H2,1H3
InChIKeyIJVKRRHWSKLSBH-UHFFFAOYSA-N
XLogP4.24
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-chloro-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 83152267
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-chloro-5-(chloromethyl)-1,3-thiazole
CID 103483415
3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
CID 60726071
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
4-chloro-5-(chloromethyl)-2-(2-methoxyphenoxy)-1,3-thiazole
CID 80687231
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955
[5-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanol
CID 114846138
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
CID 80693655

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole (CID 80687781) is 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole is COc1ccc(Oc2nc(Cl)c(CCl)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole?
The InChIKey is IJVKRRHWSKLSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4S/c1-18-6-2-3-8(7(4-6)15(16)17)19-11-14-10(13)9(5-12)20-11/h2-4H,5H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole has a molecular weight of 335.17 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole is sourced from PubChem (CID 80687781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).