5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile

C18H16F2N4O2S2 — CID 135125718

IUPAC5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)s3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H16F2N4O2S2/c1-18(10-28(25,26)24(2)17(22)23-18)13-7-11(3-5-14(13)19)8-15(20)16-6-4-12(9-21)27-16/h3-8H,10H2,1-2H3,(H2,22,23)/b15-8-/t18-/m0/s1
InChIKeyXQUABQMBRXDKHE-ODZYNRFZSA-N
MW422.48 g/mol
LogP3.03
Rot. Bonds3

About 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile

5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile (PubChem CID 135125718) has the molecular formula C18H16F2N4O2S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile
PubChem CID135125718
Molecular FormulaC18H16F2N4O2S2
Molecular Weight422.48 g/mol
Exact Mass422.07
IUPAC Name5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)s3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H16F2N4O2S2/c1-18(10-28(25,26)24(2)17(22)23-18)13-7-11(3-5-14(13)19)8-15(20)16-6-4-12(9-21)27-16/h3-8H,10H2,1-2H3,(H2,22,23)/b15-8-/t18-/m0/s1
InChIKeyXQUABQMBRXDKHE-ODZYNRFZSA-N
XLogP3.03
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile with MolForge

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Related Compounds

5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 68111513
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile
CID 68111517
US9499502, 27bj-a
CID 89094909
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137869
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137873
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
CID 90137879
US9499502, 27bj-b
CID 90137895
US9499502, 27bm-a
CID 90137898
US9499502, 27br-a
CID 90137905
US9499502, 27bs-a
CID 90137907
US9499502, 27br-b
CID 90137906
US9499502, 27bs-b
CID 90137908

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile (CID 135125718) is 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)s3)ccc2F)CS1(=O)=O.
What is the InChIKey of 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile?
The InChIKey is XQUABQMBRXDKHE-ODZYNRFZSA-N. The full InChI is InChI=1S/C18H16F2N4O2S2/c1-18(10-28(25,26)24(2)17(22)23-18)13-7-11(3-5-14(13)19)8-15(20)16-6-4-12(9-21)27-16/h3-8H,10H2,1-2H3,(H2,22,23)/b15-8-/t18-/m0/s1.
What are the key properties of 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile?
5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile has a molecular weight of 422.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 135125718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).