3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol

C12H13ClN2OS — CID 86807167

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol
SMILESCCN(Cc1cnc(Cl)s1)c1cccc(O)c1
InChIInChI=1S/C12H13ClN2OS/c1-2-15(8-11-7-14-12(13)17-11)9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3
InChIKeyVLGHIGAEBHBUMV-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.53
Rot. Bonds4

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol

3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol (PubChem CID 86807167) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol
PubChem CID86807167
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol
SMILESCCN(Cc1cnc(Cl)s1)c1cccc(O)c1
InChIInChI=1S/C12H13ClN2OS/c1-2-15(8-11-7-14-12(13)17-11)9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3
InChIKeyVLGHIGAEBHBUMV-UHFFFAOYSA-N
XLogP3.53
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol (CID 86807167) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol is CCN(Cc1cnc(Cl)s1)c1cccc(O)c1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol?
The InChIKey is VLGHIGAEBHBUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-2-15(8-11-7-14-12(13)17-11)9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol?
3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol has a molecular weight of 268.77 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]phenol is sourced from PubChem (CID 86807167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).