6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile

C18H16N4O2S — CID 90187103

IUPAC6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3[C@H](c4ccccc4)CNS3(O)O)ccc12
InChIInChI=1S/C18H16N4O2S/c19-11-17-16-7-6-15(10-14(16)8-9-20-17)22-18(12-21-25(22,23)24)13-4-2-1-3-5-13/h1-10,18,21,23-24H,12H2/t18-/m0/s1
InChIKeyDPBYHOQCYSSDPU-SFHVURJKSA-N
MW352.42 g/mol
LogP3.84
Rot. Bonds2

About 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile

6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile (PubChem CID 90187103) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile
PubChem CID90187103
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3[C@H](c4ccccc4)CNS3(O)O)ccc12
InChIInChI=1S/C18H16N4O2S/c19-11-17-16-7-6-15(10-14(16)8-9-20-17)22-18(12-21-25(22,23)24)13-4-2-1-3-5-13/h1-10,18,21,23-24H,12H2/t18-/m0/s1
InChIKeyDPBYHOQCYSSDPU-SFHVURJKSA-N
XLogP3.84
TPSA92.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile (CID 90187103) is 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile is N#Cc1nccc2cc(N3[C@H](c4ccccc4)CNS3(O)O)ccc12.
What is the InChIKey of 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile?
The InChIKey is DPBYHOQCYSSDPU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16N4O2S/c19-11-17-16-7-6-15(10-14(16)8-9-20-17)22-18(12-21-25(22,23)24)13-4-2-1-3-5-13/h1-10,18,21,23-24H,12H2/t18-/m0/s1.
What are the key properties of 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile?
6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1,1-dihydroxy-3-phenyl-1,2,5-thiadiazolidin-2-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 90187103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).