methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate

C13H13BrN2O2S — CID 115423972

IUPACmethyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccccc2Br)sc1C
InChIInChI=1S/C13H13BrN2O2S/c1-8-11(12(17)18-2)16-13(19-8)15-7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyPGRVPIGMKJTRPH-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115423972) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115423972
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Namemethyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccccc2Br)sc1C
InChIInChI=1S/C13H13BrN2O2S/c1-8-11(12(17)18-2)16-13(19-8)15-7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyPGRVPIGMKJTRPH-UHFFFAOYSA-N
XLogP3.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-bromoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423233
methyl 5-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114702175
methyl 2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423142
methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
methyl 5-methyl-2-(thiophen-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115424395
2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306604
methyl 5-methyl-2-(2-propylanilino)-1,3-thiazole-4-carboxylate
CID 115424026
methyl 2-[(2-methoxy-2-oxoethyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423220
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424282
methyl 5-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]-1,3-thiazole-4-carboxylate
CID 115423500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate (CID 115423972) is methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCc2ccccc2Br)sc1C.
What is the InChIKey of methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is PGRVPIGMKJTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-11(12(17)18-2)16-13(19-8)15-7-9-5-3-4-6-10(9)14/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).