2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C14H15ClN2OS — CID 20982853

IUPAC2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(COc3ccccc3Cl)sc21
InChIInChI=1S/C14H15ClN2OS/c15-9-4-1-2-7-12(9)18-8-13-17-11-6-3-5-10(16)14(11)19-13/h1-2,4,7,10H,3,5-6,8,16H2
InChIKeyWLNJHTGAMHEGKF-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.71
Rot. Bonds3

About 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 20982853) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID20982853
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(COc3ccccc3Cl)sc21
InChIInChI=1S/C14H15ClN2OS/c15-9-4-1-2-7-12(9)18-8-13-17-11-6-3-5-10(16)14(11)19-13/h1-2,4,7,10H,3,5-6,8,16H2
InChIKeyWLNJHTGAMHEGKF-UHFFFAOYSA-N
XLogP3.71
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 20982864
2-(1H-benzimidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 63638088
1-[2-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,3-thiazol-5-yl]ethanamine
CID 82436599
[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 82298972
N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62717405
2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 79413175
2-[2-(2-methoxyethoxy)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 102928748
[2-[(2-chlorophenoxy)methyl]-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 82429066
[2-[(2-chlorophenoxy)methyl]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 82440553
2-N-benzyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751174
2-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanol
CID 94279929
2-(1-ethoxycycloheptyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116774406

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 20982853) is 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is NC1CCCc2nc(COc3ccccc3Cl)sc21.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is WLNJHTGAMHEGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c15-9-4-1-2-7-12(9)18-8-13-17-11-6-3-5-10(16)14(11)19-13/h1-2,4,7,10H,3,5-6,8,16H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 294.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 20982853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).