N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide

C18H13FN4O3S — CID 27877182

IUPACN-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
SMILESO=C(N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccccc1F
InChIInChI=1S/C18H13FN4O3S/c19-14-9-5-4-8-12(14)16(25)22-20-10-13-15(24)21-18(27)23(17(13)26)11-6-2-1-3-7-11/h1-10,13H,(H,22,25)(H,21,24,27)/b20-10-/t13-/m0/s1
InChIKeyHBOWGNACUCMUPJ-NLLJVSSUSA-N
MW384.39 g/mol
LogP1.61
Rot. Bonds4

About N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide

N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide (PubChem CID 27877182) has the molecular formula C18H13FN4O3S and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
PubChem CID27877182
Molecular FormulaC18H13FN4O3S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC NameN-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
SMILESO=C(N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccccc1F
InChIInChI=1S/C18H13FN4O3S/c19-14-9-5-4-8-12(14)16(25)22-20-10-13-15(24)21-18(27)23(17(13)26)11-6-2-1-3-7-11/h1-10,13H,(H,22,25)(H,21,24,27)/b20-10-/t13-/m0/s1
InChIKeyHBOWGNACUCMUPJ-NLLJVSSUSA-N
XLogP1.61
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide 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 N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide?
The IUPAC name of N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide (CID 27877182) is N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide?
The canonical SMILES for N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide is O=C(N/N=C\[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccccc1F.
What is the InChIKey of N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide?
The InChIKey is HBOWGNACUCMUPJ-NLLJVSSUSA-N. The full InChI is InChI=1S/C18H13FN4O3S/c19-14-9-5-4-8-12(14)16(25)22-20-10-13-15(24)21-18(27)23(17(13)26)11-6-2-1-3-7-11/h1-10,13H,(H,22,25)(H,21,24,27)/b20-10-/t13-/m0/s1.
What are the key properties of N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide?
N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide has a molecular weight of 384.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide is sourced from PubChem (CID 27877182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).