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

C12H10BrIN2O2S — CID 114261659

IUPACmethyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(Br)c(I)c2)sc1C
InChIInChI=1S/C12H10BrIN2O2S/c1-6-10(11(17)18-2)16-12(19-6)15-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,15,16)
InChIKeyLUGMVTDPMILIAG-UHFFFAOYSA-N
MW453.10 g/mol
LogP4.35
Rot. Bonds3

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

methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 114261659) has the molecular formula C12H10BrIN2O2S and a molecular weight of 453.10 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID114261659
Molecular FormulaC12H10BrIN2O2S
Molecular Weight453.10 g/mol
Exact Mass451.87
IUPAC Namemethyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(Br)c(I)c2)sc1C
InChIInChI=1S/C12H10BrIN2O2S/c1-6-10(11(17)18-2)16-12(19-6)15-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,15,16)
InChIKeyLUGMVTDPMILIAG-UHFFFAOYSA-N
XLogP4.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.10
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 114261157
methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422975
ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526915
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
methyl 2-(2-bromoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423233
methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276
methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424318
methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate
CID 82793400
methyl 2-[(6-ethoxy-3-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424867
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591
methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306372

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 114261659) is methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccc(Br)c(I)c2)sc1C.
What is the InChIKey of methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is LUGMVTDPMILIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrIN2O2S/c1-6-10(11(17)18-2)16-12(19-6)15-7-3-4-8(13)9(14)5-7/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 453.10 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 114261659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).