N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

C18H11F3N2O3S3 — CID 45269721

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O3S3/c19-18(20,21)26-11-5-7-12(8-6-11)29(24,25)23-17-13(9-10-27-17)16-22-14-3-1-2-4-15(14)28-16/h1-10,23H
InChIKeyFZLHTLQECIZBNL-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.72
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 45269721) has the molecular formula C18H11F3N2O3S3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID45269721
Molecular FormulaC18H11F3N2O3S3
Molecular Weight456.49 g/mol
Exact Mass455.99
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O3S3/c19-18(20,21)26-11-5-7-12(8-6-11)29(24,25)23-17-13(9-10-27-17)16-22-14-3-1-2-4-15(14)28-16/h1-10,23H
InChIKeyFZLHTLQECIZBNL-UHFFFAOYSA-N
XLogP5.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 45269721) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FZLHTLQECIZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S3/c19-18(20,21)26-11-5-7-12(8-6-11)29(24,25)23-17-13(9-10-27-17)16-22-14-3-1-2-4-15(14)28-16/h1-10,23H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 456.49 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 45269721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).