methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate

C13H12BrClN2O2S — CID 168580978

IUPACmethyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C13H12BrClN2O2S/c1-7-3-11(9(4-10(7)14)12(18)19-2)16-5-8-6-17-13(15)20-8/h3-4,6,16H,5H2,1-2H3
InChIKeyYKYPKWLKGLXJIS-UHFFFAOYSA-N
MW375.68 g/mol
LogP4.27
Rot. Bonds4

About methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate

methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate (PubChem CID 168580978) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
PubChem CID168580978
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC Namemethyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C13H12BrClN2O2S/c1-7-3-11(9(4-10(7)14)12(18)19-2)16-5-8-6-17-13(15)20-8/h3-4,6,16H,5H2,1-2H3
InChIKeyYKYPKWLKGLXJIS-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
CID 168580701
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582
ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
CID 168580385
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
2-bromo-4-chloro-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168581614

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate (CID 168580978) is methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate is COC(=O)c1cc(Br)c(C)cc1NCc1cnc(Cl)s1.
What is the InChIKey of methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate?
The InChIKey is YKYPKWLKGLXJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-7-3-11(9(4-10(7)14)12(18)19-2)16-5-8-6-17-13(15)20-8/h3-4,6,16H,5H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate?
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate has a molecular weight of 375.68 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate is sourced from PubChem (CID 168580978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).