(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione

C19H19N3O6S — CID 143236637

IUPAC(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(O)cc1/C=C1\CNC(=O)CN(S(=O)c2ccc(O)c(N)c2)C1=O
InChIInChI=1S/C19H19N3O6S/c1-28-17-5-2-13(23)7-11(17)6-12-9-21-18(25)10-22(19(12)26)29(27)14-3-4-16(24)15(20)8-14/h2-8,23-24H,9-10,20H2,1H3,(H,21,25)/b12-6+
InChIKeySPZURDVYGQPKNW-WUXMJOGZSA-N
MW417.44 g/mol
LogP0.75
Rot. Bonds4

About (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione

(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione (PubChem CID 143236637) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
PubChem CID143236637
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione
SMILESCOc1ccc(O)cc1/C=C1\CNC(=O)CN(S(=O)c2ccc(O)c(N)c2)C1=O
InChIInChI=1S/C19H19N3O6S/c1-28-17-5-2-13(23)7-11(17)6-12-9-21-18(25)10-22(19(12)26)29(27)14-3-4-16(24)15(20)8-14/h2-8,23-24H,9-10,20H2,1H3,(H,21,25)/b12-6+
InChIKeySPZURDVYGQPKNW-WUXMJOGZSA-N
XLogP0.75
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The IUPAC name of (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione (CID 143236637) is (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione.
What is the SMILES notation for (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The canonical SMILES for (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione is COc1ccc(O)cc1/C=C1\CNC(=O)CN(S(=O)c2ccc(O)c(N)c2)C1=O.
What is the InChIKey of (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
The InChIKey is SPZURDVYGQPKNW-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-28-17-5-2-13(23)7-11(17)6-12-9-21-18(25)10-22(19(12)26)29(27)14-3-4-16(24)15(20)8-14/h2-8,23-24H,9-10,20H2,1H3,(H,21,25)/b12-6+.
What are the key properties of (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione?
(6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione has a molecular weight of 417.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-(3-amino-4-hydroxyphenyl)sulfinyl-6-[(5-hydroxy-2-methoxyphenyl)methylidene]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 143236637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).