2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one

C17H18N4O3S — CID 137193674

IUPAC2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one
SMILESO=c1cccnn1C1CCC(/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H18N4O3S/c22-16-6-3-11-18-21(16)13-9-7-12(8-10-13)19-17-14-4-1-2-5-15(14)25(23,24)20-17/h1-6,11-13H,7-10H2,(H,19,20)
InChIKeyMOPABKKAIQKLRB-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.47
Rot. Bonds2

About 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one

2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one (PubChem CID 137193674) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one
PubChem CID137193674
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one
SMILESO=c1cccnn1C1CCC(/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H18N4O3S/c22-16-6-3-11-18-21(16)13-9-7-12(8-10-13)19-17-14-4-1-2-5-15(14)25(23,24)20-17/h1-6,11-13H,7-10H2,(H,19,20)
InChIKeyMOPABKKAIQKLRB-UHFFFAOYSA-N
XLogP1.47
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohex-3-en-1-yl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135996452
1,1-dioxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2-benzothiazol-3-imine
CID 137264519
N-(1-cyclohexylpiperidin-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137268400
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]oxolan-3-yl]-6-methylpyridazin-3-one
CID 137225703
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one
CID 137271339
2-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]pyridazin-3-one
CID 126934355
N-[4-(6-oxopyridazin-1-yl)cyclohexyl]pyrrolidine-1-sulfonamide
CID 126934326
1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-benzothiazol-3-imine
CID 135682427
N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264784
N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137264965
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one?
The IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one (CID 137193674) is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one is O=c1cccnn1C1CCC(/N=C2\NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one?
The InChIKey is MOPABKKAIQKLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-16-6-3-11-18-21(16)13-9-7-12(8-10-13)19-17-14-4-1-2-5-15(14)25(23,24)20-17/h1-6,11-13H,7-10H2,(H,19,20).
What are the key properties of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one?
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one has a molecular weight of 358.42 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 137193674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).