3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

C16H13ClF3N5O3S2 — CID 87944429

IUPAC3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C16H12F3N5O3S2.ClH/c1-24-7-21-13-10(24)3-5-12-14(13)23-15(28-12)22-9-6-8(29(20,25)26)2-4-11(9)27-16(17,18)19;/h2-7H,1H3,(H,22,23)(H2,20,25,26);1H
InChIKeyPAQQRQSMZZCHRB-UHFFFAOYSA-N
MW479.89 g/mol
LogP3.89
Rot. Bonds4

About 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (PubChem CID 87944429) has the molecular formula C16H13ClF3N5O3S2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
PubChem CID87944429
Molecular FormulaC16H13ClF3N5O3S2
Molecular Weight479.89 g/mol
Exact Mass479.01
IUPAC Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.Cn1cnc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C16H12F3N5O3S2.ClH/c1-24-7-21-13-10(24)3-5-12-14(13)23-15(28-12)22-9-6-8(29(20,25)26)2-4-11(9)27-16(17,18)19;/h2-7H,1H3,(H,22,23)(H2,20,25,26);1H
InChIKeyPAQQRQSMZZCHRB-UHFFFAOYSA-N
XLogP3.89
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (CID 87944429) is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is Cl.Cn1cnc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21.
What is the InChIKey of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is PAQQRQSMZZCHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O3S2.ClH/c1-24-7-21-13-10(24)3-5-12-14(13)23-15(28-12)22-9-6-8(29(20,25)26)2-4-11(9)27-16(17,18)19;/h2-7H,1H3,(H,22,23)(H2,20,25,26);1H.
What are the key properties of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 479.89 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 87944429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).