(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C17H15ClFN5O3S2 — CID 74222683

IUPAC(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
InChIKeyVPGJWPAEKCQKMY-KRWDZBQOSA-N
MW455.92 g/mol
LogP3.06
Rot. Bonds3

About (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222683) has the molecular formula C17H15ClFN5O3S2 and a molecular weight of 455.92 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222683
Molecular FormulaC17H15ClFN5O3S2
Molecular Weight455.92 g/mol
Exact Mass455.03
IUPAC Name(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1
InChIKeyVPGJWPAEKCQKMY-KRWDZBQOSA-N
XLogP3.06
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222683) is (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is VPGJWPAEKCQKMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 455.92 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).