2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one

C19H13ClN2O4S — CID 1348057

IUPAC2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc2sc(=O)oc12
InChIInChI=1S/C19H13ClN2O4S/c1-10-14(18(23)22(21-10)13-5-3-4-12(20)9-13)6-11-7-15(25-2)17-16(8-11)27-19(24)26-17/h3-9H,1-2H3
InChIKeyQDOAPTXVJDBHEU-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.32
Rot. Bonds3

About 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one

2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one (PubChem CID 1348057) has the molecular formula C19H13ClN2O4S and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one
PubChem CID1348057
Molecular FormulaC19H13ClN2O4S
Molecular Weight400.84 g/mol
Exact Mass400.03
IUPAC Name2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc2sc(=O)oc12
InChIInChI=1S/C19H13ClN2O4S/c1-10-14(18(23)22(21-10)13-5-3-4-12(20)9-13)6-11-7-15(25-2)17-16(8-11)27-19(24)26-17/h3-9H,1-2H3
InChIKeyQDOAPTXVJDBHEU-UHFFFAOYSA-N
XLogP4.32
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one (CID 1348057) is 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3cccc(Cl)c3)N=C2C)cc2sc(=O)oc12.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one?
The InChIKey is QDOAPTXVJDBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4S/c1-10-14(18(23)22(21-10)13-5-3-4-12(20)9-13)6-11-7-15(25-2)17-16(8-11)27-19(24)26-17/h3-9H,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one?
2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one has a molecular weight of 400.84 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1348057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).