3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

C20H20F3N5O3S2 — CID 87945739

IUPAC3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c2n1CC(F)(F)F
InChIInChI=1S/C20H20F3N5O3S2/c1-10(2)31-15-6-4-12(33(24,29)30)8-14(15)26-19-27-17-16(32-19)7-5-13-18(17)28(11(3)25-13)9-20(21,22)23/h4-8,10H,9H2,1-3H3,(H,26,27)(H2,24,29,30)
InChIKeyMOGBRQRZRDKCLI-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.69
Rot. Bonds6

About 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide

3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 87945739) has the molecular formula C20H20F3N5O3S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID87945739
Molecular FormulaC20H20F3N5O3S2
Molecular Weight499.54 g/mol
Exact Mass499.10
IUPAC Name3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCc1nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c2n1CC(F)(F)F
InChIInChI=1S/C20H20F3N5O3S2/c1-10(2)31-15-6-4-12(33(24,29)30)8-14(15)26-19-27-17-16(32-19)7-5-13-18(17)28(11(3)25-13)9-20(21,22)23/h4-8,10H,9H2,1-3H3,(H,26,27)(H2,24,29,30)
InChIKeyMOGBRQRZRDKCLI-UHFFFAOYSA-N
XLogP4.69
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 87945739) is 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is Cc1nc2ccc3sc(Nc4cc(S(N)(=O)=O)ccc4OC(C)C)nc3c2n1CC(F)(F)F.
What is the InChIKey of 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is MOGBRQRZRDKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S2/c1-10(2)31-15-6-4-12(33(24,29)30)8-14(15)26-19-27-17-16(32-19)7-5-13-18(17)28(11(3)25-13)9-20(21,22)23/h4-8,10H,9H2,1-3H3,(H,26,27)(H2,24,29,30).
What are the key properties of 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 499.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methyl-8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 87945739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).