[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine

C12H13ClN2O2S — CID 55247497

IUPAC[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine
SMILESCOc1ccc(-c2ncc(CN)s2)c(Cl)c1OC
InChIInChI=1S/C12H13ClN2O2S/c1-16-9-4-3-8(10(13)11(9)17-2)12-15-6-7(5-14)18-12/h3-4,6H,5,14H2,1-2H3
InChIKeyQVQKYVZMBYDCLZ-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.94
Rot. Bonds4

About [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine

[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine (PubChem CID 55247497) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine
PubChem CID55247497
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine
SMILESCOc1ccc(-c2ncc(CN)s2)c(Cl)c1OC
InChIInChI=1S/C12H13ClN2O2S/c1-16-9-4-3-8(10(13)11(9)17-2)12-15-6-7(5-14)18-12/h3-4,6H,5,14H2,1-2H3
InChIKeyQVQKYVZMBYDCLZ-UHFFFAOYSA-N
XLogP2.94
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine (CID 55247497) is [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine is COc1ccc(-c2ncc(CN)s2)c(Cl)c1OC.
What is the InChIKey of [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine?
The InChIKey is QVQKYVZMBYDCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-16-9-4-3-8(10(13)11(9)17-2)12-15-6-7(5-14)18-12/h3-4,6H,5,14H2,1-2H3.
What are the key properties of [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine?
[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine has a molecular weight of 284.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 55247497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).