2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C16H18ClFN2S — CID 82790267

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(Cc3cccc(Cl)c3F)sc21
InChIInChI=1S/C16H18ClFN2S/c1-2-19-12-7-4-8-13-16(12)21-14(20-13)9-10-5-3-6-11(17)15(10)18/h3,5-6,12,19H,2,4,7-9H2,1H3
InChIKeySLYIYZUOFBWTLE-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.51
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 82790267) has the molecular formula C16H18ClFN2S and a molecular weight of 324.85 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID82790267
Molecular FormulaC16H18ClFN2S
Molecular Weight324.85 g/mol
Exact Mass324.09
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(Cc3cccc(Cl)c3F)sc21
InChIInChI=1S/C16H18ClFN2S/c1-2-19-12-7-4-8-13-16(12)21-14(20-13)9-10-5-3-6-11(17)15(10)18/h3,5-6,12,19H,2,4,7-9H2,1H3
InChIKeySLYIYZUOFBWTLE-UHFFFAOYSA-N
XLogP4.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 82790267) is 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(Cc3cccc(Cl)c3F)sc21.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is SLYIYZUOFBWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2S/c1-2-19-12-7-4-8-13-16(12)21-14(20-13)9-10-5-3-6-11(17)15(10)18/h3,5-6,12,19H,2,4,7-9H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 324.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 82790267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).