(5S)-5-[3-chloro-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

C18H16ClFN4O3S2 — CID 74222598

IUPAC(5S)-5-[3-chloro-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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H16ClFN4O3S2/c1-18(8-29(25,26)24(2)17(21)23-18)16-13(19)6-15(28-16)11-3-10(4-12(20)5-11)14-7-22-9-27-14/h3-7,9H,8H2,1-2H3,(H2,21,23)/t18-/m0/s1
InChIKeyGHBMDYDTNUNLGX-SFHVURJKSA-N
MW454.94 g/mol
LogP3.67
Rot. Bonds3

About (5S)-5-[3-chloro-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

(5S)-5-[3-chloro-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 (PubChem CID 74222598) has the molecular formula C18H16ClFN4O3S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is (5S)-5-[3-chloro-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.

Molecular Properties

Compound Name(5S)-5-[3-chloro-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
PubChem CID74222598
Molecular FormulaC18H16ClFN4O3S2
Molecular Weight454.94 g/mol
Exact Mass454.03
IUPAC Name(5S)-5-[3-chloro-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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C18H16ClFN4O3S2/c1-18(8-29(25,26)24(2)17(21)23-18)16-13(19)6-15(28-16)11-3-10(4-12(20)5-11)14-7-22-9-27-14/h3-7,9H,8H2,1-2H3,(H2,21,23)/t18-/m0/s1
InChIKeyGHBMDYDTNUNLGX-SFHVURJKSA-N
XLogP3.67
TPSA101.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[3-chloro-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 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-oxazol-5-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-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222598) is (5S)-5-[3-chloro-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.
What is the SMILES notation for (5S)-5-[3-chloro-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?
The canonical SMILES for (5S)-5-[3-chloro-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 is CN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4cnco4)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-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?
The InChIKey is GHBMDYDTNUNLGX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S2/c1-18(8-29(25,26)24(2)17(21)23-18)16-13(19)6-15(28-16)11-3-10(4-12(20)5-11)14-7-22-9-27-14/h3-7,9H,8H2,1-2H3,(H2,21,23)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-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?
(5S)-5-[3-chloro-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 has a molecular weight of 454.94 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-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 is sourced from PubChem (CID 74222598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).