2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid

C19H13BrF3N3O3S — CID 15713969

IUPAC2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=S)Nc2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12
InChIInChI=1S/C19H13BrF3N3O3S/c20-13-6-5-10(19(21,22)23)7-15(13)24-16(30)9-26-18(29)12-4-2-1-3-11(12)14(25-26)8-17(27)28/h1-7H,8-9H2,(H,24,30)(H,27,28)
InChIKeyNWZJXNAKOKFTDF-UHFFFAOYSA-N
MW500.30 g/mol
LogP4.24
Rot. Bonds5

About 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15713969) has the molecular formula C19H13BrF3N3O3S and a molecular weight of 500.30 g/mol. Its IUPAC name is 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15713969
Molecular FormulaC19H13BrF3N3O3S
Molecular Weight500.30 g/mol
Exact Mass498.98
IUPAC Name2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=S)Nc2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12
InChIInChI=1S/C19H13BrF3N3O3S/c20-13-6-5-10(19(21,22)23)7-15(13)24-16(30)9-26-18(29)12-4-2-1-3-11(12)14(25-26)8-17(27)28/h1-7H,8-9H2,(H,24,30)(H,27,28)
InChIKeyNWZJXNAKOKFTDF-UHFFFAOYSA-N
XLogP4.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 54.24
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-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid (CID 15713969) is 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=S)Nc2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is NWZJXNAKOKFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O3S/c20-13-6-5-10(19(21,22)23)7-15(13)24-16(30)9-26-18(29)12-4-2-1-3-11(12)14(25-26)8-17(27)28/h1-7H,8-9H2,(H,24,30)(H,27,28).
What are the key properties of 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 500.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-bromo-5-(trifluoromethyl)anilino]-2-sulfanylideneethyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15713969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).