N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C19H16F2N4O3S — CID 166179270

IUPACN-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1SC(F)F
InChIInChI=1S/C19H16F2N4O3S/c1-10(11-7-8-15(29-19(20)21)14(9-11)28-2)22-25-18(27)16-12-5-3-4-6-13(12)17(26)24-23-16/h3-9,19H,1-2H3,(H,24,26)(H,25,27)/b22-10+
InChIKeyIWHDKMCIDBJUOF-LSHDLFTRSA-N
MW418.43 g/mol
LogP3.40
Rot. Bonds6

About N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 166179270) has the molecular formula C19H16F2N4O3S and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID166179270
Molecular FormulaC19H16F2N4O3S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC NameN-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1SC(F)F
InChIInChI=1S/C19H16F2N4O3S/c1-10(11-7-8-15(29-19(20)21)14(9-11)28-2)22-25-18(27)16-12-5-3-4-6-13(12)17(26)24-23-16/h3-9,19H,1-2H3,(H,24,26)(H,25,27)/b22-10+
InChIKeyIWHDKMCIDBJUOF-LSHDLFTRSA-N
XLogP3.40
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176977
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912920
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176920
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176910
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176963
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177023
N-[(Z)-1-(1-methylbenzimidazol-2-yl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8785024
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 5450266

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 166179270) is N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1cc(/C(C)=N/NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1SC(F)F.
What is the InChIKey of N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is IWHDKMCIDBJUOF-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16F2N4O3S/c1-10(11-7-8-15(29-19(20)21)14(9-11)28-2)22-25-18(27)16-12-5-3-4-6-13(12)17(26)24-23-16/h3-9,19H,1-2H3,(H,24,26)(H,25,27)/b22-10+.
What are the key properties of N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 166179270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).