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

C13H12BrNO3S — CID 114374866

IUPACmethyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(-c2ccc(Br)cc2)sc1C(=O)OC
InChIInChI=1S/C13H12BrNO3S/c1-17-7-10-11(13(16)18-2)19-12(15-10)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3
InChIKeyDAVSUYXRNRCNKK-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.51
Rot. Bonds4

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

methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 114374866) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID114374866
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Namemethyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(-c2ccc(Br)cc2)sc1C(=O)OC
InChIInChI=1S/C13H12BrNO3S/c1-17-7-10-11(13(16)18-2)19-12(15-10)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3
InChIKeyDAVSUYXRNRCNKK-UHFFFAOYSA-N
XLogP3.51
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
methyl 2-(3-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 114358841
4-(methoxymethyl)-2-(4-methylphenyl)-1,3-thiazole-5-carbohydrazide
CID 82440233
4-(methoxymethyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carbohydrazide
CID 82441216
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
ethyl 4-(4-bromophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 131954915
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360789
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 114374866) is methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is COCc1nc(-c2ccc(Br)cc2)sc1C(=O)OC.
What is the InChIKey of methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is DAVSUYXRNRCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-17-7-10-11(13(16)18-2)19-12(15-10)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 342.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114374866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).