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

C20H19F3N4O3S2 — CID 87945756

IUPACN-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3ncn(CC(F)(F)F)c32)s1
InChIInChI=1S/C20H19F3N4O3S2/c1-11(2)30-15-6-4-12(32(3,28)29)8-14(15)25-19-26-17-16(31-19)7-5-13-18(17)27(10-24-13)9-20(21,22)23/h4-8,10-11H,9H2,1-3H3,(H,25,26)
InChIKeyKBFRIBVBEOXCQP-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.14
Rot. Bonds6

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

N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine (PubChem CID 87945756) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
PubChem CID87945756
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC NameN-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3ncn(CC(F)(F)F)c32)s1
InChIInChI=1S/C20H19F3N4O3S2/c1-11(2)30-15-6-4-12(32(3,28)29)8-14(15)25-19-26-17-16(31-19)7-5-13-18(17)27(10-24-13)9-20(21,22)23/h4-8,10-11H,9H2,1-3H3,(H,25,26)
InChIKeyKBFRIBVBEOXCQP-UHFFFAOYSA-N
XLogP5.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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 N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine (CID 87945756) is 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 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 N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine is CC(C)Oc1ccc(S(C)(=O)=O)cc1Nc1nc2c(ccc3ncn(CC(F)(F)F)c32)s1.
What is the InChIKey of N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine?
The InChIKey is KBFRIBVBEOXCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c1-11(2)30-15-6-4-12(32(3,28)29)8-14(15)25-19-26-17-16(31-19)7-5-13-18(17)27(10-24-13)9-20(21,22)23/h4-8,10-11H,9H2,1-3H3,(H,25,26).
What are the key properties of N-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-amine?
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 484.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 87945756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).