(5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine

C17H18N6O2S2 — CID 147946556

IUPAC(5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2ncc(-c3cccc(-c4nnco4)c3)s2)N=C(N)N1C
InChIInChI=1S/C17H18N6O2S2/c1-17(9-27(3,24)23(2)16(18)21-17)15-19-8-13(26-15)11-5-4-6-12(7-11)14-22-20-10-25-14/h4-8,10H,3,9H2,1-2H3,(H2,18,21)/t17-,27?/m0/s1
InChIKeyIMTTZHXUNRVQIH-OIGLVOGNSA-N
MW402.51 g/mol
LogP1.97
Rot. Bonds3

About (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine

(5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 147946556) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID147946556
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name(5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESC=S1(=O)C[C@@](C)(c2ncc(-c3cccc(-c4nnco4)c3)s2)N=C(N)N1C
InChIInChI=1S/C17H18N6O2S2/c1-17(9-27(3,24)23(2)16(18)21-17)15-19-8-13(26-15)11-5-4-6-12(7-11)14-22-20-10-25-14/h4-8,10H,3,9H2,1-2H3,(H2,18,21)/t17-,27?/m0/s1
InChIKeyIMTTZHXUNRVQIH-OIGLVOGNSA-N
XLogP1.97
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 147946556) is (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2ncc(-c3cccc(-c4nnco4)c3)s2)N=C(N)N1C.
What is the InChIKey of (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is IMTTZHXUNRVQIH-OIGLVOGNSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-17(9-27(3,24)23(2)16(18)21-17)15-19-8-13(26-15)11-5-4-6-12(7-11)14-22-20-10-25-14/h4-8,10H,3,9H2,1-2H3,(H2,18,21)/t17-,27?/m0/s1.
What are the key properties of (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 402.51 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-dimethyl-1-methylidene-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 147946556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).