4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide

C19H18F3N5O3S2 — CID 87945752

IUPAC4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3ncn(CC(F)(F)F)c32)s1
InChIInChI=1S/C19H18F3N5O3S2/c1-10(2)30-14-5-3-11(32(23,28)29)7-13(14)25-18-26-16-15(31-18)6-4-12-17(16)27(9-24-12)8-19(20,21)22/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H2,23,28,29)
InChIKeyPLAHFASIWFQSRO-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.39
Rot. Bonds6

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

4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide (PubChem CID 87945752) has the molecular formula C19H18F3N5O3S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide
PubChem CID87945752
Molecular FormulaC19H18F3N5O3S2
Molecular Weight485.51 g/mol
Exact Mass485.08
IUPAC Name4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide
SMILESCC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3ncn(CC(F)(F)F)c32)s1
InChIInChI=1S/C19H18F3N5O3S2/c1-10(2)30-14-5-3-11(32(23,28)29)7-13(14)25-18-26-16-15(31-18)6-4-12-17(16)27(9-24-12)8-19(20,21)22/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H2,23,28,29)
InChIKeyPLAHFASIWFQSRO-UHFFFAOYSA-N
XLogP4.39
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide (CID 87945752) is 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide is CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc2c(ccc3ncn(CC(F)(F)F)c32)s1.
What is the InChIKey of 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is PLAHFASIWFQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S2/c1-10(2)30-14-5-3-11(32(23,28)29)7-13(14)25-18-26-16-15(31-18)6-4-12-17(16)27(9-24-12)8-19(20,21)22/h3-7,9-10H,8H2,1-2H3,(H,25,26)(H2,23,28,29).
What are the key properties of 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide?
4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87945752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).