2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

C17H13FN5O4S2- — CID 90047704

IUPAC2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
SMILESCC(O)(c1nnc(CNS(=O)[O-])o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C17H14FN5O4S2/c1-17(24,15-23-22-14(27-15)8-20-29(25)26)16-21-11-4-2-9(6-12(11)28-16)10-3-5-13(18)19-7-10/h2-7,20,24H,8H2,1H3,(H,25,26)/p-1
InChIKeyQDMHTGGFPZPIFF-UHFFFAOYSA-M
MW434.45 g/mol
LogP2.02
Rot. Bonds6

About 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90047704) has the molecular formula C17H13FN5O4S2- and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
PubChem CID90047704
Molecular FormulaC17H13FN5O4S2-
Molecular Weight434.45 g/mol
Exact Mass434.04
IUPAC Name2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
SMILESCC(O)(c1nnc(CNS(=O)[O-])o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C17H14FN5O4S2/c1-17(24,15-23-22-14(27-15)8-20-29(25)26)16-21-11-4-2-9(6-12(11)28-16)10-3-5-13(18)19-7-10/h2-7,20,24H,8H2,1H3,(H,25,26)/p-1
InChIKeyQDMHTGGFPZPIFF-UHFFFAOYSA-M
XLogP2.02
TPSA137.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

[5-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]ethyl]-1,3,4-oxadiazol-2-yl]methylcarbamic acid
CID 90056892
2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 144589072
2-[benzylsulfonyl-[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056687
2-[[6-(2-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056742
2-[[3,5-bis(trifluoromethyl)phenyl]-[6-[4-(methoxymethyl)phenyl]-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-5-[(2-sulfinatohydrazinyl)methyl]-1,3,4-oxadiazole
CID 90056779
2-[benzylsulfonyl-[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90056699
2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90057736
2-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]methyl]-5-[(2-sulfinohydrazinyl)methyl]-1,3,4-oxadiazole
CID 122658060
5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 90056582
2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90057545
N-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyridine-3-carboxamide
CID 72947548
5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 123626603

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (CID 90047704) is 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is CC(O)(c1nnc(CNS(=O)[O-])o1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?
The InChIKey is QDMHTGGFPZPIFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14FN5O4S2/c1-17(24,15-23-22-14(27-15)8-20-29(25)26)16-21-11-4-2-9(6-12(11)28-16)10-3-5-13(18)19-7-10/h2-7,20,24H,8H2,1H3,(H,25,26)/p-1.
What are the key properties of 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?
2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 434.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-1-hydroxyethyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90047704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).