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

C20H20FN3O2S2 — CID 89095384

IUPAC(3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4ccc(F)cc4)cc3s2)CS1(=O)=O
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)/t20-/m0/s1
InChIKeyUMINDAIWBBSGIP-FQEVSTJZSA-N
MW417.53 g/mol
LogP3.88
Rot. Bonds2

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

(3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095384) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is (3S)-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 Name(3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095384
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name(3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4ccc(F)cc4)cc3s2)CS1(=O)=O
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)/t20-/m0/s1
InChIKeyUMINDAIWBBSGIP-FQEVSTJZSA-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 (3S)-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 (3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095384) is (3S)-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 (3S)-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 (3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2nc3ccc(-c4ccc(F)cc4)cc3s2)CS1(=O)=O.
What is the InChIKey of (3S)-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-FQEVSTJZSA-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)/t20-/m0/s1.
What are the key properties of (3S)-3-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-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 (3S)-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 89095384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).