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

C16H12F3N5O3S2 — CID 87944430

IUPAC3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cnc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C16H12F3N5O3S2/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)
InChIKeyORDQNZVPBBRHQZ-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.47
Rot. Bonds4

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

3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 87944430) has the molecular formula C16H12F3N5O3S2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID87944430
Molecular FormulaC16H12F3N5O3S2
Molecular Weight443.43 g/mol
Exact Mass443.03
IUPAC Name3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cnc2c3nc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)sc3ccc21
InChIInChI=1S/C16H12F3N5O3S2/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)
InChIKeyORDQNZVPBBRHQZ-UHFFFAOYSA-N
XLogP3.47
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide (CID 87944430) is 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide is 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?
The InChIKey is ORDQNZVPBBRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O3S2/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).
What are the key properties of 3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide?
3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 443.43 g/mol, XLogP of 3.47, 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 is sourced from PubChem (CID 87944430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).