5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine

C15H18ClFN2S — CID 57393601

IUPAC5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)C1CCCCC1
InChIInChI=1S/C15H18ClFN2S/c1-9(10-5-3-2-4-6-10)18-15-19-13-7-11(16)12(17)8-14(13)20-15/h7-10H,2-6H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyAEZHVCJKJMERBE-VIFPVBQESA-N
MW312.84 g/mol
LogP5.47
Rot. Bonds3

About 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine

5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 57393601) has the molecular formula C15H18ClFN2S and a molecular weight of 312.84 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID57393601
Molecular FormulaC15H18ClFN2S
Molecular Weight312.84 g/mol
Exact Mass312.09
IUPAC Name5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)C1CCCCC1
InChIInChI=1S/C15H18ClFN2S/c1-9(10-5-3-2-4-6-10)18-15-19-13-7-11(16)12(17)8-14(13)20-15/h7-10H,2-6H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyAEZHVCJKJMERBE-VIFPVBQESA-N
XLogP5.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine (CID 57393601) is 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine is C[C@H](Nc1nc2cc(Cl)c(F)cc2s1)C1CCCCC1.
What is the InChIKey of 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is AEZHVCJKJMERBE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18ClFN2S/c1-9(10-5-3-2-4-6-10)18-15-19-13-7-11(16)12(17)8-14(13)20-15/h7-10H,2-6H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine?
5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 312.84 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-1-cyclohexylethyl]-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57393601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).