7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine

C21H21F3N4O3S2 — CID 87945734

IUPAC7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
SMILESCc1nc2ccc3sc(Nc4cc(S(C)(=O)=O)ccc4OC(C)C)nc3c2n1CC(F)(F)F
InChIInChI=1S/C21H21F3N4O3S2/c1-11(2)31-16-7-5-13(33(4,29)30)9-15(16)26-20-27-18-17(32-20)8-6-14-19(18)28(12(3)25-14)10-21(22,23)24/h5-9,11H,10H2,1-4H3,(H,26,27)
InChIKeyKJOCITXGKAZHOA-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.45
Rot. Bonds6

About 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine

7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine (PubChem CID 87945734) has the molecular formula C21H21F3N4O3S2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound Name7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
PubChem CID87945734
Molecular FormulaC21H21F3N4O3S2
Molecular Weight498.55 g/mol
Exact Mass498.10
IUPAC Name7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
SMILESCc1nc2ccc3sc(Nc4cc(S(C)(=O)=O)ccc4OC(C)C)nc3c2n1CC(F)(F)F
InChIInChI=1S/C21H21F3N4O3S2/c1-11(2)31-16-7-5-13(33(4,29)30)9-15(16)26-20-27-18-17(32-20)8-6-14-19(18)28(12(3)25-14)10-21(22,23)24/h5-9,11H,10H2,1-4H3,(H,26,27)
InChIKeyKJOCITXGKAZHOA-UHFFFAOYSA-N
XLogP5.45
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine?
The IUPAC name of 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine (CID 87945734) is 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine.
What is the SMILES notation for 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine?
The canonical SMILES for 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine is Cc1nc2ccc3sc(Nc4cc(S(C)(=O)=O)ccc4OC(C)C)nc3c2n1CC(F)(F)F.
What is the InChIKey of 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine?
The InChIKey is KJOCITXGKAZHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S2/c1-11(2)31-16-7-5-13(33(4,29)30)9-15(16)26-20-27-18-17(32-20)8-6-14-19(18)28(12(3)25-14)10-21(22,23)24/h5-9,11H,10H2,1-4H3,(H,26,27).
What are the key properties of 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine?
7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine has a molecular weight of 498.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 87945734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).