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

C11H7BrClIN2O2S — CID 114261157

IUPACmethyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(Br)c(I)c2)nc1Cl
InChIInChI=1S/C11H7BrClIN2O2S/c1-18-10(17)8-9(13)16-11(19-8)15-5-2-3-6(12)7(14)4-5/h2-4H,1H3,(H,15,16)
InChIKeyMHDYOCHDFQGEAA-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.69
Rot. Bonds3

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

methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 114261157) has the molecular formula C11H7BrClIN2O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID114261157
Molecular FormulaC11H7BrClIN2O2S
Molecular Weight473.52 g/mol
Exact Mass471.81
IUPAC Namemethyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(Br)c(I)c2)nc1Cl
InChIInChI=1S/C11H7BrClIN2O2S/c1-18-10(17)8-9(13)16-11(19-8)15-5-2-3-6(12)7(14)4-5/h2-4H,1H3,(H,15,16)
InChIKeyMHDYOCHDFQGEAA-UHFFFAOYSA-N
XLogP4.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.69
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-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 114261659
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
methyl 4-chloro-2-(4-propylanilino)-1,3-thiazole-5-carboxylate
CID 60844737
methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
methyl 4-chloro-2-[4-(2-hydroxyethoxy)-3-methylanilino]-1,3-thiazole-5-carboxylate
CID 133451087
methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate
CID 133429643
methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-(3-pyridin-2-yloxyanilino)-1,3-thiazole-5-carboxylate
CID 133428247
methyl 2-(4-bromo-3-methylphenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 83133098

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate (CID 114261157) is methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(Br)c(I)c2)nc1Cl.
What is the InChIKey of methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is MHDYOCHDFQGEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClIN2O2S/c1-18-10(17)8-9(13)16-11(19-8)15-5-2-3-6(12)7(14)4-5/h2-4H,1H3,(H,15,16).
What are the key properties of methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 473.52 g/mol, XLogP of 4.69, 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)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 114261157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).