(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C16H15BrF2N2O2S2 — CID 89095244

IUPAC(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2sc(Br)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1
InChIInChI=1S/C16H15BrF2N2O2S2/c1-15(13-11(19)7-12(17)24-13)8-25(22,23)16(2,14(20)21-15)9-4-3-5-10(18)6-9/h3-7H,8H2,1-2H3,(H2,20,21)/t15-,16-/m0/s1
InChIKeyKAQDPBVBAANXAP-HOTGVXAUSA-N
MW449.34 g/mol
LogP3.70
Rot. Bonds2

About (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095244) has the molecular formula C16H15BrF2N2O2S2 and a molecular weight of 449.34 g/mol. Its IUPAC name is (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095244
Molecular FormulaC16H15BrF2N2O2S2
Molecular Weight449.34 g/mol
Exact Mass447.97
IUPAC Name(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2sc(Br)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1
InChIInChI=1S/C16H15BrF2N2O2S2/c1-15(13-11(19)7-12(17)24-13)8-25(22,23)16(2,14(20)21-15)9-4-3-5-10(18)6-9/h3-7H,8H2,1-2H3,(H2,20,21)/t15-,16-/m0/s1
InChIKeyKAQDPBVBAANXAP-HOTGVXAUSA-N
XLogP3.70
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095244) is (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2sc(Br)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1.
What is the InChIKey of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is KAQDPBVBAANXAP-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H15BrF2N2O2S2/c1-15(13-11(19)7-12(17)24-13)8-25(22,23)16(2,14(20)21-15)9-4-3-5-10(18)6-9/h3-7H,8H2,1-2H3,(H2,20,21)/t15-,16-/m0/s1.
What are the key properties of (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 449.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).