(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate

C17H17FN3O4S- — CID 7524503

IUPAC(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](/N=C/C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O)C(=O)[O-]
InChIInChI=1S/C17H18FN3O4S/c1-3-9(2)13(16(24)25)19-8-12-14(22)20-17(26)21(15(12)23)11-6-4-10(18)5-7-11/h4-9,12-13H,3H2,1-2H3,(H,24,25)(H,20,22,26)/p-1/b19-8+/t9-,12?,13-/m1/s1
InChIKeyGBJFDSMJDACRGL-AFVIPDTCSA-M
MW378.41 g/mol
LogP0.43
Rot. Bonds6

About (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate

(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate (PubChem CID 7524503) has the molecular formula C17H17FN3O4S- and a molecular weight of 378.41 g/mol. Its IUPAC name is (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate
PubChem CID7524503
Molecular FormulaC17H17FN3O4S-
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](/N=C/C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O)C(=O)[O-]
InChIInChI=1S/C17H18FN3O4S/c1-3-9(2)13(16(24)25)19-8-12-14(22)20-17(26)21(15(12)23)11-6-4-10(18)5-7-11/h4-9,12-13H,3H2,1-2H3,(H,24,25)(H,20,22,26)/p-1/b19-8+/t9-,12?,13-/m1/s1
InChIKeyGBJFDSMJDACRGL-AFVIPDTCSA-M
XLogP0.43
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate?
The IUPAC name of (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate (CID 7524503) is (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate.
What is the SMILES notation for (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate?
The canonical SMILES for (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate is CC[C@@H](C)[C@@H](/N=C/C1C(=O)NC(=S)N(c2ccc(F)cc2)C1=O)C(=O)[O-].
What is the InChIKey of (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate?
The InChIKey is GBJFDSMJDACRGL-AFVIPDTCSA-M. The full InChI is InChI=1S/C17H18FN3O4S/c1-3-9(2)13(16(24)25)19-8-12-14(22)20-17(26)21(15(12)23)11-6-4-10(18)5-7-11/h4-9,12-13H,3H2,1-2H3,(H,24,25)(H,20,22,26)/p-1/b19-8+/t9-,12?,13-/m1/s1.
What are the key properties of (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate?
(2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate has a molecular weight of 378.41 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-3-methylpentanoate is sourced from PubChem (CID 7524503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).