3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C20H19ClFN3O3S2 — CID 123187588

IUPAC3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2Cl)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C20H19ClFN3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(21)7-16(29-17)12-4-11(5-13(22)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)
InChIKeyOMNZSVLJRZCPHO-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.64
Rot. Bonds3

About 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 123187588) has the molecular formula C20H19ClFN3O3S2 and a molecular weight of 467.98 g/mol. Its IUPAC name is 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID123187588
Molecular FormulaC20H19ClFN3O3S2
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2Cl)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C20H19ClFN3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(21)7-16(29-17)12-4-11(5-13(22)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25)
InChIKeyOMNZSVLJRZCPHO-UHFFFAOYSA-N
XLogP4.64
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

(5S)-5-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222679
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222596
(3S)-3-[3-chloro-5-(4-fluoro-3-methylphenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137860
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622
(5S)-5-[3-chloro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 134480293
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123696947
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161137235
(3S)-3-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161473519
(8S)-8-[3-chloro-5-(5-phenyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 71532380
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
(3S)-3-[3-chloro-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095167

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 123187588) is 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2Cl)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is OMNZSVLJRZCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2/c1-19(2)18(23)25-20(3,9-30(19,26)27)17-14(21)7-16(29-17)12-4-11(5-13(22)6-12)15-8-24-10-28-15/h4-8,10H,9H2,1-3H3,(H2,23,25).
What are the key properties of 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 467.98 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).