N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

C20H18N6O3S — CID 24684809

IUPACN'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCC(Nc1nc2ccccc2s1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H18N6O3S/c1-11(21-20-22-14-9-5-6-10-15(14)30-20)17(27)23-24-18(28)16-12-7-3-4-8-13(12)19(29)26(2)25-16/h3-11H,1-2H3,(H,21,22)(H,23,27)(H,24,28)
InChIKeyXTVUMIYGWHFPHH-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.80
Rot. Bonds4

About N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 24684809) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID24684809
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC NameN'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCC(Nc1nc2ccccc2s1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H18N6O3S/c1-11(21-20-22-14-9-5-6-10-15(14)30-20)17(27)23-24-18(28)16-12-7-3-4-8-13(12)19(29)26(2)25-16/h3-11H,1-2H3,(H,21,22)(H,23,27)(H,24,28)
InChIKeyXTVUMIYGWHFPHH-UHFFFAOYSA-N
XLogP1.80
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
N-[(2R)-3-methyl-1-[2-(3-methyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 51552973
3-methyl-N'-(2-naphthalen-2-yloxypropanoyl)-4-oxophthalazine-1-carbohydrazide
CID 4805664
3-methyl-N'-[(2S)-2-naphthalen-2-yloxypropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 7927312
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 24684809) is N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is CC(Nc1nc2ccccc2s1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is XTVUMIYGWHFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-11(21-20-22-14-9-5-6-10-15(14)30-20)17(27)23-24-18(28)16-12-7-3-4-8-13(12)19(29)26(2)25-16/h3-11H,1-2H3,(H,21,22)(H,23,27)(H,24,28).
What are the key properties of N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 422.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzothiazol-2-ylamino)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 24684809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).