(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H13N3O3S — CID 7921974

IUPAC(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(O)c1
InChIInChI=1S/C17H13N3O3S/c21-13-8-4-5-11(9-13)18-10-14-15(22)19-17(24)20(16(14)23)12-6-2-1-3-7-12/h1-10,14,21H,(H,19,22,24)/b18-10+/t14-/m1/s1
InChIKeyKEXQJMMEHGKVCQ-YFEUJDIGSA-N
MW339.38 g/mol
LogP2.16
Rot. Bonds3

About (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7921974) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7921974
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(O)c1
InChIInChI=1S/C17H13N3O3S/c21-13-8-4-5-11(9-13)18-10-14-15(22)19-17(24)20(16(14)23)12-6-2-1-3-7-12/h1-10,14,21H,(H,19,22,24)/b18-10+/t14-/m1/s1
InChIKeyKEXQJMMEHGKVCQ-YFEUJDIGSA-N
XLogP2.16
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.16
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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Related Compounds

5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4120680
4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 7341313
5-[(3-hydroxyphenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 73333822
(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40989658
N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
CID 27877182
2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 27160642
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
CID 27877189
1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 91326684
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367073
N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054746
(5R)-1-(4-methoxyphenyl)-5-[(3-nitrophenyl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7340663

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7921974) is (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(O)c1.
What is the InChIKey of (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KEXQJMMEHGKVCQ-YFEUJDIGSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-13-8-4-5-11(9-13)18-10-14-15(22)19-17(24)20(16(14)23)12-6-2-1-3-7-12/h1-10,14,21H,(H,19,22,24)/b18-10+/t14-/m1/s1.
What are the key properties of (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 339.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7921974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).