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

C27H19N5O3S — CID 126054746

IUPACN-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H19N5O3S/c33-24-21(26(35)32(27(36)30-24)18-11-5-2-6-12-18)16-28-31-25(34)20-15-23(17-9-3-1-4-10-17)29-22-14-8-7-13-19(20)22/h1-16,21H,(H,31,34)(H,30,33,36)/b28-16+/t21-/m0/s1
InChIKeyWETLONCKCTYONU-KQBIVOJMSA-N
MW493.55 g/mol
LogP3.68
Rot. Bonds5

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

N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126054746) has the molecular formula C27H19N5O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126054746
Molecular FormulaC27H19N5O3S
Molecular Weight493.55 g/mol
Exact Mass493.12
IUPAC NameN-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C27H19N5O3S/c33-24-21(26(35)32(27(36)30-24)18-11-5-2-6-12-18)16-28-31-25(34)20-15-23(17-9-3-1-4-10-17)29-22-14-8-7-13-19(20)22/h1-16,21H,(H,31,34)(H,30,33,36)/b28-16+/t21-/m0/s1
InChIKeyWETLONCKCTYONU-KQBIVOJMSA-N
XLogP3.68
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126054746) is N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is WETLONCKCTYONU-KQBIVOJMSA-N. The full InChI is InChI=1S/C27H19N5O3S/c33-24-21(26(35)32(27(36)30-24)18-11-5-2-6-12-18)16-28-31-25(34)20-15-23(17-9-3-1-4-10-17)29-22-14-8-7-13-19(20)22/h1-16,21H,(H,31,34)(H,30,33,36)/b28-16+/t21-/m0/s1.
What are the key properties of N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).