(5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C18H17F2N5O2S — CID 175773787

IUPAC(5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(-n3cnc4cc(F)ccc43)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H17F2N5O2S/c1-18(9-28(26,27)24(2)17(21)23-18)13-8-12(4-5-14(13)20)25-10-22-15-7-11(19)3-6-16(15)25/h3-8,10H,9H2,1-2H3,(H2,21,23)/t18-/m0/s1
InChIKeyMFPBTISRCOGVCF-SFHVURJKSA-N
MW405.43 g/mol
LogP2.11
Rot. Bonds2

About (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 175773787) has the molecular formula C18H17F2N5O2S and a molecular weight of 405.43 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID175773787
Molecular FormulaC18H17F2N5O2S
Molecular Weight405.43 g/mol
Exact Mass405.11
IUPAC Name(5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(-n3cnc4cc(F)ccc43)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H17F2N5O2S/c1-18(9-28(26,27)24(2)17(21)23-18)13-8-12(4-5-14(13)20)25-10-22-15-7-11(19)3-6-16(15)25/h3-8,10H,9H2,1-2H3,(H2,21,23)/t18-/m0/s1
InChIKeyMFPBTISRCOGVCF-SFHVURJKSA-N
XLogP2.11
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 175773787) is (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(-n3cnc4cc(F)ccc43)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is MFPBTISRCOGVCF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17F2N5O2S/c1-18(9-28(26,27)24(2)17(21)23-18)13-8-12(4-5-14(13)20)25-10-22-15-7-11(19)3-6-16(15)25/h3-8,10H,9H2,1-2H3,(H2,21,23)/t18-/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 405.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-fluoro-5-(5-fluorobenzimidazol-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 175773787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).