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

C17H16ClF4N3OS2 — CID 158484933

IUPAC(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cc(F)cc(C(F)(F)F)c3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C17H16ClF4N3OS2/c1-16(8-28(3,26)25(2)15(23)24-16)14-12(18)7-13(27-14)9-4-10(17(20,21)22)6-11(19)5-9/h4-7H,3,8H2,1-2H3,(H2,23,24)/t16-,28?/m0/s1
InChIKeyMHIDTHNFYJVDMH-WCZHWJSASA-N
MW453.91 g/mol
LogP4.33
Rot. Bonds2

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

(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158484933) has the molecular formula C17H16ClF4N3OS2 and a molecular weight of 453.91 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID158484933
Molecular FormulaC17H16ClF4N3OS2
Molecular Weight453.91 g/mol
Exact Mass453.04
IUPAC Name(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cc(F)cc(C(F)(F)F)c3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C17H16ClF4N3OS2/c1-16(8-28(3,26)25(2)15(23)24-16)14-12(18)7-13(27-14)9-4-10(17(20,21)22)6-11(19)5-9/h4-7H,3,8H2,1-2H3,(H2,23,24)/t16-,28?/m0/s1
InChIKeyMHIDTHNFYJVDMH-WCZHWJSASA-N
XLogP4.33
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532491
(5S)-5-[3-chloro-5-(3-phenylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74221648
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095169
(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095170
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
(3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138966
(5S)-5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352100
(5S)-5-[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352102
5-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 68111518
5-[4-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 68111529
(5S)-5-[4-(3-chloro-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111534

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158484933) is (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cc(F)cc(C(F)(F)F)c3)cc2Cl)N=C(N)N1C.
What is the InChIKey of (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is MHIDTHNFYJVDMH-WCZHWJSASA-N. The full InChI is InChI=1S/C17H16ClF4N3OS2/c1-16(8-28(3,26)25(2)15(23)24-16)14-12(18)7-13(27-14)9-4-10(17(20,21)22)6-11(19)5-9/h4-7H,3,8H2,1-2H3,(H2,23,24)/t16-,28?/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 453.91 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-[3-fluoro-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 158484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).