3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C20H20FN3O2S2 — CID 123348895

IUPAC3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2nc3ccc(-c4ccc(F)cc4)cc3s2)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C20H20FN3O2S2/c1-19(2)17(22)24-20(3,11-28(19,25)26)18-23-15-9-6-13(10-16(15)27-18)12-4-7-14(21)8-5-12/h4-10H,11H2,1-3H3,(H2,22,24)
InChIKeyUMINDAIWBBSGIP-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.88
Rot. Bonds2

About 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 123348895) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID123348895
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2nc3ccc(-c4ccc(F)cc4)cc3s2)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C20H20FN3O2S2/c1-19(2)17(22)24-20(3,11-28(19,25)26)18-23-15-9-6-13(10-16(15)27-18)12-4-7-14(21)8-5-12/h4-10H,11H2,1-3H3,(H2,22,24)
InChIKeyUMINDAIWBBSGIP-UHFFFAOYSA-N
XLogP3.88
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 123348895) is 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(c2nc3ccc(-c4ccc(F)cc4)cc3s2)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is UMINDAIWBBSGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-19(2)17(22)24-20(3,11-28(19,25)26)18-23-15-9-6-13(10-16(15)27-18)12-4-7-14(21)8-5-12/h4-10H,11H2,1-3H3,(H2,22,24).
What are the key properties of 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 417.53 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123348895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).