4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide

C14H11ClF3N3O3S — CID 132972722

IUPAC4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESO=S1(=O)Cc2c(Cl)cccc2N1Cc1ccc(OCC(F)(F)F)nn1
InChIInChI=1S/C14H11ClF3N3O3S/c15-11-2-1-3-12-10(11)7-25(22,23)21(12)6-9-4-5-13(20-19-9)24-8-14(16,17)18/h1-5H,6-8H2
InChIKeySCVHRVGTUDOESZ-UHFFFAOYSA-N
MW393.77 g/mol
LogP2.92
Rot. Bonds4

About 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide

4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 132972722) has the molecular formula C14H11ClF3N3O3S and a molecular weight of 393.77 g/mol. Its IUPAC name is 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID132972722
Molecular FormulaC14H11ClF3N3O3S
Molecular Weight393.77 g/mol
Exact Mass393.02
IUPAC Name4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESO=S1(=O)Cc2c(Cl)cccc2N1Cc1ccc(OCC(F)(F)F)nn1
InChIInChI=1S/C14H11ClF3N3O3S/c15-11-2-1-3-12-10(11)7-25(22,23)21(12)6-9-4-5-13(20-19-9)24-8-14(16,17)18/h1-5H,6-8H2
InChIKeySCVHRVGTUDOESZ-UHFFFAOYSA-N
XLogP2.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide with MolForge

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Related Compounds

1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione
CID 126819630
2-methoxy-6-oxo-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyridine-3-carbonitrile
CID 154763959
6-(2,2,2-trifluoroethoxy)pyridazin-3-amine
CID 112693131
3-methyl-5-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 166241492
2-chloro-6-(2,2,2-trifluoroethoxy)pyridine
CID 12760119
1-methyl-N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]pyrrole-2-carboxamide
CID 127267523
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55507539
1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid
CID 166709953
2-(chloromethyl)-6-(2,2,2-trifluoroethoxy)pyridine
CID 62238846
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
ethane;N-methyl-6-(2,2,2-trifluoroethoxy)pyridazin-3-amine
CID 167506839
1-pyrimidin-2-ylethyl N-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamate
CID 166709951

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide (CID 132972722) is 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide is O=S1(=O)Cc2c(Cl)cccc2N1Cc1ccc(OCC(F)(F)F)nn1.
What is the InChIKey of 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is SCVHRVGTUDOESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3S/c15-11-2-1-3-12-10(11)7-25(22,23)21(12)6-9-4-5-13(20-19-9)24-8-14(16,17)18/h1-5H,6-8H2.
What are the key properties of 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 393.77 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 132972722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).