methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate

C16H19BrN2O2S — CID 86785185

IUPACmethyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cnc(C(C)(C)C)s2)ccc1Br
InChIInChI=1S/C16H19BrN2O2S/c1-16(2,3)15-19-9-11(22-15)8-18-10-5-6-13(17)12(7-10)14(20)21-4/h5-7,9,18H,8H2,1-4H3
InChIKeyMZABEURLECSMOL-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.60
Rot. Bonds4

About methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate

methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate (PubChem CID 86785185) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate
PubChem CID86785185
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Namemethyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cnc(C(C)(C)C)s2)ccc1Br
InChIInChI=1S/C16H19BrN2O2S/c1-16(2,3)15-19-9-11(22-15)8-18-10-5-6-13(17)12(7-10)14(20)21-4/h5-7,9,18H,8H2,1-4H3
InChIKeyMZABEURLECSMOL-UHFFFAOYSA-N
XLogP4.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
4-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 107571706
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-methylaniline
CID 55177353
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
CID 115593197
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 63120598
2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 63120640
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
CID 54883431
5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
CID 63120652
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
4-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-3-methylbenzoic acid
CID 63120657
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
methyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridine-2-carboxylate
CID 66285848

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate?
The IUPAC name of methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate (CID 86785185) is methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate is COC(=O)c1cc(NCc2cnc(C(C)(C)C)s2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate?
The InChIKey is MZABEURLECSMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-16(2,3)15-19-9-11(22-15)8-18-10-5-6-13(17)12(7-10)14(20)21-4/h5-7,9,18H,8H2,1-4H3.
What are the key properties of methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate?
methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate has a molecular weight of 383.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 86785185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).