N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H18N6O2S — CID 9176937

IUPACN-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCN(CC)c1ncc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C17H18N6O2S/c1-3-23(4-2)17-18-9-11(26-17)10-19-21-16(25)14-12-7-5-6-8-13(12)15(24)22-20-14/h5-10H,3-4H2,1-2H3,(H,21,25)(H,22,24)/b19-10-
InChIKeyKAARTQMLLQXSKS-GRSHGNNSSA-N
MW370.44 g/mol
LogP1.99
Rot. Bonds6

About N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176937) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176937
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC NameN-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCN(CC)c1ncc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C17H18N6O2S/c1-3-23(4-2)17-18-9-11(26-17)10-19-21-16(25)14-12-7-5-6-8-13(12)15(24)22-20-14/h5-10H,3-4H2,1-2H3,(H,21,25)(H,22,24)/b19-10-
InChIKeyKAARTQMLLQXSKS-GRSHGNNSSA-N
XLogP1.99
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464359
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176921
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176900
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
[[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]thiourea
CID 1474841
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8929267
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176937) is N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is CCN(CC)c1ncc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)s1.
What is the InChIKey of N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is KAARTQMLLQXSKS-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-3-23(4-2)17-18-9-11(26-17)10-19-21-16(25)14-12-7-5-6-8-13(12)15(24)22-20-14/h5-10H,3-4H2,1-2H3,(H,21,25)(H,22,24)/b19-10-.
What are the key properties of N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 370.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).