(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

C11H10N4O3S — CID 676897

IUPAC(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESC[C@@H]1SC(N=Cc2ccc([N+](=O)[O-])cc2)=NNC1=O
InChIInChI=1S/C11H10N4O3S/c1-7-10(16)13-14-11(19-7)12-6-8-2-4-9(5-3-8)15(17)18/h2-7H,1H3,(H,13,16)/t7-/m0/s1
InChIKeyYTHVRKQYFGDZNW-ZETCQYMHSA-N
MW278.29 g/mol
LogP1.54
Rot. Bonds2

About (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (PubChem CID 676897) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
PubChem CID676897
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESC[C@@H]1SC(N=Cc2ccc([N+](=O)[O-])cc2)=NNC1=O
InChIInChI=1S/C11H10N4O3S/c1-7-10(16)13-14-11(19-7)12-6-8-2-4-9(5-3-8)15(17)18/h2-7H,1H3,(H,13,16)/t7-/m0/s1
InChIKeyYTHVRKQYFGDZNW-ZETCQYMHSA-N
XLogP1.54
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (CID 676897) is (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is C[C@@H]1SC(N=Cc2ccc([N+](=O)[O-])cc2)=NNC1=O.
What is the InChIKey of (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The InChIKey is YTHVRKQYFGDZNW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-10(16)13-14-11(19-7)12-6-8-2-4-9(5-3-8)15(17)18/h2-7H,1H3,(H,13,16)/t7-/m0/s1.
What are the key properties of (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one has a molecular weight of 278.29 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 676897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).