2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C17H17N5O3S2 — CID 123609632

IUPAC2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2ncc(-c3cccc(-c4ncco4)c3)s2)CS1(=O)=O
InChIInChI=1S/C17H17N5O3S2/c1-17(10-27(23,24)22(2)16(18)21-17)15-20-9-13(26-15)11-4-3-5-12(8-11)14-19-6-7-25-14/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyJTZAKJMCPMMAFY-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.27
Rot. Bonds3

About 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123609632) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123609632
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2ncc(-c3cccc(-c4ncco4)c3)s2)CS1(=O)=O
InChIInChI=1S/C17H17N5O3S2/c1-17(10-27(23,24)22(2)16(18)21-17)15-20-9-13(26-15)11-4-3-5-12(8-11)14-19-6-7-25-14/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyJTZAKJMCPMMAFY-UHFFFAOYSA-N
XLogP2.27
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123609632) is 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=NC(C)(c2ncc(-c3cccc(-c4ncco4)c3)s2)CS1(=O)=O.
What is the InChIKey of 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is JTZAKJMCPMMAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-17(10-27(23,24)22(2)16(18)21-17)15-20-9-13(26-15)11-4-3-5-12(8-11)14-19-6-7-25-14/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 403.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-[5-[3-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 123609632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).