2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole

C12H12F2N2OS — CID 163349331

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole
SMILESCOc1ccc2sc(N3CCC(F)(F)C3)nc2c1
InChIInChI=1S/C12H12F2N2OS/c1-17-8-2-3-10-9(6-8)15-11(18-10)16-5-4-12(13,14)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyMNOKNXJNFHIGSD-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.15
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole

2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole (PubChem CID 163349331) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole
PubChem CID163349331
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole
SMILESCOc1ccc2sc(N3CCC(F)(F)C3)nc2c1
InChIInChI=1S/C12H12F2N2OS/c1-17-8-2-3-10-9(6-8)15-11(18-10)16-5-4-12(13,14)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyMNOKNXJNFHIGSD-UHFFFAOYSA-N
XLogP3.15
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-fluoro-1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 165433363
N-[[4-fluoro-1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,2-dimethylpropanamide
CID 165433425
2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
CID 171326826
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
N-[5-[4-(5-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 163357177
4-[1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
CID 172900508
1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171336024
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N-methylcyclopropanecarboxamide
CID 171328851
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163346079
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328991

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole (CID 163349331) is 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole is COc1ccc2sc(N3CCC(F)(F)C3)nc2c1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole?
The InChIKey is MNOKNXJNFHIGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-17-8-2-3-10-9(6-8)15-11(18-10)16-5-4-12(13,14)7-16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole?
2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole has a molecular weight of 270.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 163349331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).