methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

C13H12BrNO4S — CID 106510542

IUPACmethyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1-c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H12BrNO4S/c1-17-9-4-7(8(14)5-10(9)18-2)12-11(13(16)19-3)15-6-20-12/h4-6H,1-3H3
InChIKeyIKHOYMNWOBYXCN-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.38
Rot. Bonds4

About methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 106510542) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID106510542
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Namemethyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1-c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H12BrNO4S/c1-17-9-4-7(8(14)5-10(9)18-2)12-11(13(16)19-3)15-6-20-12/h4-6H,1-3H3
InChIKeyIKHOYMNWOBYXCN-UHFFFAOYSA-N
XLogP3.38
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106510544
methyl 5-bromo-1,3-thiazole-4-carboxylate
CID 40787018
methyl 5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271159
methyl 5-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 53271143
ethyl 5-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 53271349
methyl 5-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazole-4-carboxylate
CID 106510466
methyl 5-amino-1,3-thiazole-4-carboxylate
CID 53408092
methyl 5-(furan-2-yl)-1,3-thiazole-4-carboxylate
CID 53271132
4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 117214962
methyl 3-bromo-6,7-dimethoxyquinoxaline-2-carboxylate
CID 133060908
CID 160713620
CID 160713620
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 106510542) is methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1-c1cc(OC)c(OC)cc1Br.
What is the InChIKey of methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is IKHOYMNWOBYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-17-9-4-7(8(14)5-10(9)18-2)12-11(13(16)19-3)15-6-20-12/h4-6H,1-3H3.
What are the key properties of methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).