4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid

C18H13N3O4S — CID 7341313

IUPAC4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13N3O4S/c22-15-14(10-19-12-8-6-11(7-9-12)17(24)25)16(23)21(18(26)20-15)13-4-2-1-3-5-13/h1-10,14H,(H,24,25)(H,20,22,26)/b19-10+/t14-/m0/s1
InChIKeyIDJARYAGKBNGHJ-FVOVHSBVSA-N
MW367.39 g/mol
LogP2.15
Rot. Bonds4

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

4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid (PubChem CID 7341313) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
PubChem CID7341313
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13N3O4S/c22-15-14(10-19-12-8-6-11(7-9-12)17(24)25)16(23)21(18(26)20-15)13-4-2-1-3-5-13/h1-10,14H,(H,24,25)(H,20,22,26)/b19-10+/t14-/m0/s1
InChIKeyIDJARYAGKBNGHJ-FVOVHSBVSA-N
XLogP2.15
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 52.15
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid (CID 7341313) is 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
The InChIKey is IDJARYAGKBNGHJ-FVOVHSBVSA-N. The full InChI is InChI=1S/C18H13N3O4S/c22-15-14(10-19-12-8-6-11(7-9-12)17(24)25)16(23)21(18(26)20-15)13-4-2-1-3-5-13/h1-10,14H,(H,24,25)(H,20,22,26)/b19-10+/t14-/m0/s1.
What are the key properties of 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid?
4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid has a molecular weight of 367.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 7341313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).