methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

C13H14N2O3S — CID 114358841

IUPACmethyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(-c2cccc(N)c2)sc1C(=O)OC
InChIInChI=1S/C13H14N2O3S/c1-17-7-10-11(13(16)18-2)19-12(15-10)8-4-3-5-9(14)6-8/h3-6H,7,14H2,1-2H3
InChIKeyZTVDGRGGYAOFOI-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 114358841) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID114358841
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(-c2cccc(N)c2)sc1C(=O)OC
InChIInChI=1S/C13H14N2O3S/c1-17-7-10-11(13(16)18-2)19-12(15-10)8-4-3-5-9(14)6-8/h3-6H,7,14H2,1-2H3
InChIKeyZTVDGRGGYAOFOI-UHFFFAOYSA-N
XLogP2.33
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114374866
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
5-acetyl-2-(3-aminophenyl)-1,3-thiazole-4-carboxylic acid
CID 107380226
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
4-(methoxymethyl)-2-(4-methylphenyl)-1,3-thiazole-5-carbohydrazide
CID 82440233
4-(methoxymethyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carbohydrazide
CID 82441216
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360789

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 114358841) is methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is COCc1nc(-c2cccc(N)c2)sc1C(=O)OC.
What is the InChIKey of methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZTVDGRGGYAOFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-7-10-11(13(16)18-2)19-12(15-10)8-4-3-5-9(14)6-8/h3-6H,7,14H2,1-2H3.
What are the key properties of methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114358841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).