3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide

C18H14F3N5O3S2 — CID 87941707

IUPAC3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cnc2cc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)n3)ccc21
InChIInChI=1S/C18H14F3N5O3S2/c1-26-9-23-12-6-10(2-4-15(12)26)14-8-30-17(25-14)24-13-7-11(31(22,27)28)3-5-16(13)29-18(19,20)21/h2-9H,1H3,(H,24,25)(H2,22,27,28)
InChIKeySCAAEDOESBZKMW-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.99
Rot. Bonds5

About 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide

3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 87941707) has the molecular formula C18H14F3N5O3S2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID87941707
Molecular FormulaC18H14F3N5O3S2
Molecular Weight469.47 g/mol
Exact Mass469.05
IUPAC Name3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cnc2cc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)n3)ccc21
InChIInChI=1S/C18H14F3N5O3S2/c1-26-9-23-12-6-10(2-4-15(12)26)14-8-30-17(25-14)24-13-7-11(31(22,27)28)3-5-16(13)29-18(19,20)21/h2-9H,1H3,(H,24,25)(H2,22,27,28)
InChIKeySCAAEDOESBZKMW-UHFFFAOYSA-N
XLogP3.99
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide (CID 87941707) is 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide is Cn1cnc2cc(-c3csc(Nc4cc(S(N)(=O)=O)ccc4OC(F)(F)F)n3)ccc21.
What is the InChIKey of 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SCAAEDOESBZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S2/c1-26-9-23-12-6-10(2-4-15(12)26)14-8-30-17(25-14)24-13-7-11(31(22,27)28)3-5-16(13)29-18(19,20)21/h2-9H,1H3,(H,24,25)(H2,22,27,28).
What are the key properties of 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide?
3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 469.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 87941707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).