1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol

C18H18F3N3OS2 — CID 47079793

IUPAC1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cnc(NC2CCCCC2)s1)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H18F3N3OS2/c19-18(20,21)17(25,15-24-12-8-4-5-9-13(12)26-15)14-10-22-16(27-14)23-11-6-2-1-3-7-11/h4-5,8-11,25H,1-3,6-7H2,(H,22,23)
InChIKeyVSDGJKIBEFNFHQ-UHFFFAOYSA-N
MW413.49 g/mol
LogP5.30
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol

1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol (PubChem CID 47079793) has the molecular formula C18H18F3N3OS2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
PubChem CID47079793
Molecular FormulaC18H18F3N3OS2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol
SMILESOC(c1cnc(NC2CCCCC2)s1)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C18H18F3N3OS2/c19-18(20,21)17(25,15-24-12-8-4-5-9-13(12)26-15)14-10-22-16(27-14)23-11-6-2-1-3-7-11/h4-5,8-11,25H,1-3,6-7H2,(H,22,23)
InChIKeyVSDGJKIBEFNFHQ-UHFFFAOYSA-N
XLogP5.30
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol (CID 47079793) is 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol is OC(c1cnc(NC2CCCCC2)s1)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is VSDGJKIBEFNFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS2/c19-18(20,21)17(25,15-24-12-8-4-5-9-13(12)26-15)14-10-22-16(27-14)23-11-6-2-1-3-7-11/h4-5,8-11,25H,1-3,6-7H2,(H,22,23).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol?
1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 413.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-[2-(cyclohexylamino)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 47079793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).