N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C19H13N5O3S — CID 7907329

IUPACN'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(/C=C/c1nc2ccccc2s1)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H13N5O3S/c25-15(9-10-16-20-13-7-3-4-8-14(13)28-16)21-24-19(27)17-11-5-1-2-6-12(11)18(26)23-22-17/h1-10H,(H,21,25)(H,23,26)(H,24,27)/b10-9+
InChIKeyNWGYJQWGFQYVMZ-MDZDMXLPSA-N
MW391.41 g/mol
LogP2.01
Rot. Bonds3

About N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 7907329) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID7907329
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC NameN'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESO=C(/C=C/c1nc2ccccc2s1)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H13N5O3S/c25-15(9-10-16-20-13-7-3-4-8-14(13)28-16)21-24-19(27)17-11-5-1-2-6-12(11)18(26)23-22-17/h1-10H,(H,21,25)(H,23,26)(H,24,27)/b10-9+
InChIKeyNWGYJQWGFQYVMZ-MDZDMXLPSA-N
XLogP2.01
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 78290733
N'-(3-chloro-1-benzothiophene-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 18227296
N'-[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873731
4-oxo-N'-(2,3,4,5,6-pentafluorophenyl)-3H-phthalazine-1-carbohydrazide
CID 17435460
N'-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26832262
4-oxo-N'-(2-phenylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 27565264
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
CID 76859833
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
CID 7923213
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 7907329) is N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is O=C(/C=C/c1nc2ccccc2s1)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is NWGYJQWGFQYVMZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H13N5O3S/c25-15(9-10-16-20-13-7-3-4-8-14(13)28-16)21-24-19(27)17-11-5-1-2-6-12(11)18(26)23-22-17/h1-10H,(H,21,25)(H,23,26)(H,24,27)/b10-9+.
What are the key properties of N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 391.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 7907329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).