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

C18H19ClF3N3OS2 — CID 158484934

IUPAC(5S)-5-[3-chloro-5-[3-methyl-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(C)cc(C(F)(F)F)c3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C18H19ClF3N3OS2/c1-10-5-11(7-12(6-10)18(20,21)22)14-8-13(19)15(27-14)17(2)9-28(4,26)25(3)16(23)24-17/h5-8H,4,9H2,1-3H3,(H2,23,24)/t17-,28?/m0/s1
InChIKeyVCIHUGCPIQIHQN-FQSKIORSSA-N
MW449.95 g/mol
LogP4.50
Rot. Bonds2

About (5S)-5-[3-chloro-5-[3-methyl-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-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158484934) has the molecular formula C18H19ClF3N3OS2 and a molecular weight of 449.95 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[3-methyl-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-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID158484934
Molecular FormulaC18H19ClF3N3OS2
Molecular Weight449.95 g/mol
Exact Mass449.06
IUPAC Name(5S)-5-[3-chloro-5-[3-methyl-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(C)cc(C(F)(F)F)c3)cc2Cl)N=C(N)N1C
InChIInChI=1S/C18H19ClF3N3OS2/c1-10-5-11(7-12(6-10)18(20,21)22)14-8-13(19)15(27-14)17(2)9-28(4,26)25(3)16(23)24-17/h5-8H,4,9H2,1-3H3,(H2,23,24)/t17-,28?/m0/s1
InChIKeyVCIHUGCPIQIHQN-FQSKIORSSA-N
XLogP4.50
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methyl-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-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158484934) is (5S)-5-[3-chloro-5-[3-methyl-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-methyl-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-methyl-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(C)cc(C(F)(F)F)c3)cc2Cl)N=C(N)N1C.
What is the InChIKey of (5S)-5-[3-chloro-5-[3-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is VCIHUGCPIQIHQN-FQSKIORSSA-N. The full InChI is InChI=1S/C18H19ClF3N3OS2/c1-10-5-11(7-12(6-10)18(20,21)22)14-8-13(19)15(27-14)17(2)9-28(4,26)25(3)16(23)24-17/h5-8H,4,9H2,1-3H3,(H2,23,24)/t17-,28?/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[3-methyl-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-methyl-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 449.95 g/mol, XLogP of 4.50, 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-methyl-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 158484934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).