3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline

C11H10BrClN2OS — CID 62759057

IUPAC3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cncs1
InChIInChI=1S/C11H10BrClN2OS/c1-16-11-9(12)2-7(13)3-10(11)15-5-8-4-14-6-17-8/h2-4,6,15H,5H2,1H3
InChIKeyLHJZHCASGLCJRF-UHFFFAOYSA-N
MW333.64 g/mol
LogP4.18
Rot. Bonds4

About 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline

3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 62759057) has the molecular formula C11H10BrClN2OS and a molecular weight of 333.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID62759057
Molecular FormulaC11H10BrClN2OS
Molecular Weight333.64 g/mol
Exact Mass331.94
IUPAC Name3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cncs1
InChIInChI=1S/C11H10BrClN2OS/c1-16-11-9(12)2-7(13)3-10(11)15-5-8-4-14-6-17-8/h2-4,6,15H,5H2,1H3
InChIKeyLHJZHCASGLCJRF-UHFFFAOYSA-N
XLogP4.18
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline (CID 62759057) is 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline is COc1c(Br)cc(Cl)cc1NCc1cncs1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is LHJZHCASGLCJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2OS/c1-16-11-9(12)2-7(13)3-10(11)15-5-8-4-14-6-17-8/h2-4,6,15H,5H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 333.64 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 62759057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).