N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine

C15H13ClN2S — CID 1439038

IUPACN-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H13ClN2S/c16-12-7-5-11(6-8-12)9-10-17-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,17,18)
InChIKeyCTFOAAMGTRXWMV-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.60
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine

N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 1439038) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID1439038
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc(CCNc2nc3ccccc3s2)cc1
InChIInChI=1S/C15H13ClN2S/c16-12-7-5-11(6-8-12)9-10-17-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,17,18)
InChIKeyCTFOAAMGTRXWMV-UHFFFAOYSA-N
XLogP4.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine (CID 1439038) is N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine is Clc1ccc(CCNc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is CTFOAAMGTRXWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-12-7-5-11(6-8-12)9-10-17-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,17,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine?
N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 288.80 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 1439038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).