N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide

C24H24N4O4S2 — CID 42906752

IUPACN-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C24H24N4O4S2/c29-22-11-10-20(26-28(22)18-13-15-34(31,32)16-18)23(30)27(14-12-17-6-2-1-3-7-17)24-25-19-8-4-5-9-21(19)33-24/h1-9,18H,10-16H2
InChIKeyVGYXWENTJOMFCZ-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.04
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide (PubChem CID 42906752) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
PubChem CID42906752
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C24H24N4O4S2/c29-22-11-10-20(26-28(22)18-13-15-34(31,32)16-18)23(30)27(14-12-17-6-2-1-3-7-17)24-25-19-8-4-5-9-21(19)33-24/h1-9,18H,10-16H2
InChIKeyVGYXWENTJOMFCZ-UHFFFAOYSA-N
XLogP3.04
TPSA100.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide
CID 16548881
2-(1,1-dioxothiolan-3-yl)-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55478862
6-(4-benzylpiperazine-1-carbonyl)-2-(1,1-dioxothiolan-3-yl)-4,5-dihydropyridazin-3-one
CID 42906130
N-[2-(dimethylamino)-3-phenylpropyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55336983
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8696360
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(3-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52506814
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide
CID 52713074
N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46569685
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-(1,3-benzothiazol-2-yl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 41071615

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide (CID 42906752) is N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide is O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N(CCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is VGYXWENTJOMFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c29-22-11-10-20(26-28(22)18-13-15-34(31,32)16-18)23(30)27(14-12-17-6-2-1-3-7-17)24-25-19-8-4-5-9-21(19)33-24/h1-9,18H,10-16H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 42906752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).