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

C18H18FN5O2S2 — CID 158152247

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

(5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 158152247) has the molecular formula C18H18FN5O2S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 158152247
• Molecular Formula: C18H18FN5O2S2
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.09
• IUPAC Name: (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: C=S1(=O)C[C@@](C)(c2sc(-c3ccnc(-c4cnco4)c3)cc2F)N=C(N)N1C
• InChI: InChI=1S/C18H18FN5O2S2/c1-18(9-28(3,25)24(2)17(20)23-18)16-12(19)7-15(27-16)11-4-5-22-13(6-11)14-8-21-10-26-14/h4-8,10H,3,9H2,1-2H3,(H2,20,23)/t18-,28?/m0/s1
• InChIKey: FVGHFCZEYVRSGZ-BVFFRPSBSA-N
• XLogP: 2.71
• TPSA: 97.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 158152247) is (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]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-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]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(-c3ccnc(-c4cnco4)c3)cc2F)N=C(N)N1C.

What is the InChIKey of (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is FVGHFCZEYVRSGZ-BVFFRPSBSA-N. The full InChI is InChI=1S/C18H18FN5O2S2/c1-18(9-28(3,25)24(2)17(20)23-18)16-12(19)7-15(27-16)11-4-5-22-13(6-11)14-8-21-10-26-14/h4-8,10H,3,9H2,1-2H3,(H2,20,23)/t18-,28?/m0/s1.

What are the key properties of (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine?

(5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 419.51 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 158152247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).