1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H18N4O4S2 — CID 8696360

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCn1/c(=N/C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)sc2ccccc21
InChIInChI=1S/C17H18N4O4S2/c1-20-13-4-2-3-5-14(13)26-17(20)18-16(23)12-6-7-15(22)21(19-12)11-8-9-27(24,25)10-11/h2-5,11H,6-10H2,1H3/b18-17-/t11-/m1/s1
InChIKeyPORYGZIKDUVZAQ-PVAXWEITSA-N
MW406.49 g/mol
LogP0.83
Rot. Bonds2

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 8696360) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID8696360
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCn1/c(=N/C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)sc2ccccc21
InChIInChI=1S/C17H18N4O4S2/c1-20-13-4-2-3-5-14(13)26-17(20)18-16(23)12-6-7-15(22)21(19-12)11-8-9-27(24,25)10-11/h2-5,11H,6-10H2,1H3/b18-17-/t11-/m1/s1
InChIKeyPORYGZIKDUVZAQ-PVAXWEITSA-N
XLogP0.83
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778815
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(9-ethylcarbazol-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41093286
6-(2,3-dihydroindole-1-carbonyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-4,5-dihydropyridazin-3-one
CID 7875808
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
2-[(3R)-1,1-dioxothiolan-3-yl]-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 51855671
1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790764
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790762
N-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-phenylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 42906752
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 8696360) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cn1/c(=N/C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)sc2ccccc21.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is PORYGZIKDUVZAQ-PVAXWEITSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-20-13-4-2-3-5-14(13)26-17(20)18-16(23)12-6-7-15(22)21(19-12)11-8-9-27(24,25)10-11/h2-5,11H,6-10H2,1H3/b18-17-/t11-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 8696360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).