methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate

C12H9ClN2O5S — CID 61057400

IUPACmethyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2cccc([N+](=O)[O-])c2C)nc1Cl
InChIInChI=1S/C12H9ClN2O5S/c1-6-7(15(17)18)4-3-5-8(6)20-12-14-10(13)9(21-12)11(16)19-2/h3-5H,1-2H3
InChIKeyFBLMTLOOXACBBH-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.59
Rot. Bonds4

About methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate (PubChem CID 61057400) has the molecular formula C12H9ClN2O5S and a molecular weight of 328.73 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
PubChem CID61057400
Molecular FormulaC12H9ClN2O5S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC Namemethyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Oc2cccc([N+](=O)[O-])c2C)nc1Cl
InChIInChI=1S/C12H9ClN2O5S/c1-6-7(15(17)18)4-3-5-8(6)20-12-14-10(13)9(21-12)11(16)19-2/h3-5H,1-2H3
InChIKeyFBLMTLOOXACBBH-UHFFFAOYSA-N
XLogP3.59
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazol-5-yl]methanol
CID 80693655
methyl 4-chloro-2-(2-chloro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61057861
methyl 4-chloro-2-(2-fluoro-4-nitrophenoxy)-1,3-thiazole-5-carboxylate
CID 61058240
methyl 4-chloro-2-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
CID 61037086
methyl 4-chloro-2-(2-methylsulfanylphenoxy)-1,3-thiazole-5-carboxylate
CID 63649663
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
methyl 4-chloro-2-(2-fluoro-5-methylphenoxy)-1,3-thiazole-5-carboxylate
CID 64854826
4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63734876
methyl 2-(3-bromo-5-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 103588596
methyl 4-chloro-2-(3-propan-2-ylphenoxy)-1,3-thiazole-5-carboxylate
CID 61037210
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692092
methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 133424442

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate (CID 61057400) is methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Oc2cccc([N+](=O)[O-])c2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is FBLMTLOOXACBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5S/c1-6-7(15(17)18)4-3-5-8(6)20-12-14-10(13)9(21-12)11(16)19-2/h3-5H,1-2H3.
What are the key properties of methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 328.73 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-methyl-3-nitrophenoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 61057400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).