[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate

C16H12F2N4O3S — CID 71800395

IUPAC[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OC2CN(c3nc4c(F)cc(F)cc4s3)C2)ccc1=O
InChIInChI=1S/C16H12F2N4O3S/c1-21-13(23)3-2-11(20-21)15(24)25-9-6-22(7-9)16-19-14-10(18)4-8(17)5-12(14)26-16/h2-5,9H,6-7H2,1H3
InChIKeyQUBUPMQONMTRRY-UHFFFAOYSA-N
MW378.36 g/mol
LogP1.71
Rot. Bonds3

About [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate

[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 71800395) has the molecular formula C16H12F2N4O3S and a molecular weight of 378.36 g/mol. Its IUPAC name is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID71800395
Molecular FormulaC16H12F2N4O3S
Molecular Weight378.36 g/mol
Exact Mass378.06
IUPAC Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OC2CN(c3nc4c(F)cc(F)cc4s3)C2)ccc1=O
InChIInChI=1S/C16H12F2N4O3S/c1-21-13(23)3-2-11(20-21)15(24)25-9-6-22(7-9)16-19-14-10(18)4-8(17)5-12(14)26-16/h2-5,9H,6-7H2,1H3
InChIKeyQUBUPMQONMTRRY-UHFFFAOYSA-N
XLogP1.71
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate
CID 71800400
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
4-amino-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168701292
1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 7539640
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 41116447
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
CID 90606575
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-bromobenzoate
CID 90606572
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 44897097
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 71800395) is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OC2CN(c3nc4c(F)cc(F)cc4s3)C2)ccc1=O.
What is the InChIKey of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is QUBUPMQONMTRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3S/c1-21-13(23)3-2-11(20-21)15(24)25-9-6-22(7-9)16-19-14-10(18)4-8(17)5-12(14)26-16/h2-5,9H,6-7H2,1H3.
What are the key properties of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 71800395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).