2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid

C18H14ClN3O3S — CID 15713973

IUPAC2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=S)Nc2cccc(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C18H14ClN3O3S/c19-11-4-3-5-12(8-11)20-16(26)10-22-18(25)14-7-2-1-6-13(14)15(21-22)9-17(23)24/h1-8H,9-10H2,(H,20,26)(H,23,24)
InChIKeyGGDBSXWPGBPYLT-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.12
Rot. Bonds5

About 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15713973) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15713973
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=S)Nc2cccc(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C18H14ClN3O3S/c19-11-4-3-5-12(8-11)20-16(26)10-22-18(25)14-7-2-1-6-13(14)15(21-22)9-17(23)24/h1-8H,9-10H2,(H,20,26)(H,23,24)
InChIKeyGGDBSXWPGBPYLT-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid (CID 15713973) is 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=S)Nc2cccc(Cl)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is GGDBSXWPGBPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-11-4-3-5-12(8-11)20-16(26)10-22-18(25)14-7-2-1-6-13(14)15(21-22)9-17(23)24/h1-8H,9-10H2,(H,20,26)(H,23,24).
What are the key properties of 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 387.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-chloroanilino)-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15713973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).