(2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate

C16H15FN3O5S- — CID 7584067

IUPAC(2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](/N=C/C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)[O-]
InChIInChI=1S/C16H16FN3O5S/c1-26-7-6-12(15(23)24)18-8-11-13(21)19-16(25)20(14(11)22)10-4-2-9(17)3-5-10/h2-5,8,11-12H,6-7H2,1H3,(H,23,24)(H,19,21,25)/p-1/b18-8+/t11?,12-/m1/s1
InChIKeySQQJHWLUWFGQPF-MACYWNEQSA-M
MW380.38 g/mol
LogP-0.03
Rot. Bonds7

About (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate

(2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate (PubChem CID 7584067) has the molecular formula C16H15FN3O5S- and a molecular weight of 380.38 g/mol. Its IUPAC name is (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate
PubChem CID7584067
Molecular FormulaC16H15FN3O5S-
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name(2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](/N=C/C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)[O-]
InChIInChI=1S/C16H16FN3O5S/c1-26-7-6-12(15(23)24)18-8-11-13(21)19-16(25)20(14(11)22)10-4-2-9(17)3-5-10/h2-5,8,11-12H,6-7H2,1H3,(H,23,24)(H,19,21,25)/p-1/b18-8+/t11?,12-/m1/s1
InChIKeySQQJHWLUWFGQPF-MACYWNEQSA-M
XLogP-0.03
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate (CID 7584067) is (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate is CSCC[C@@H](/N=C/C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)[O-].
What is the InChIKey of (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate?
The InChIKey is SQQJHWLUWFGQPF-MACYWNEQSA-M. The full InChI is InChI=1S/C16H16FN3O5S/c1-26-7-6-12(15(23)24)18-8-11-13(21)19-16(25)20(14(11)22)10-4-2-9(17)3-5-10/h2-5,8,11-12H,6-7H2,1H3,(H,23,24)(H,19,21,25)/p-1/b18-8+/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate?
(2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate has a molecular weight of 380.38 g/mol, XLogP of -0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7584067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).