1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone

C17H14N2O2S — CID 6545640

IUPAC1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@]2(O)N=C(c3ccccc3)S[C@@H]12
InChIInChI=1S/C17H14N2O2S/c1-11(20)19-14-10-6-5-9-13(14)17(21)16(19)22-15(18-17)12-7-3-2-4-8-12/h2-10,16,21H,1H3/t16-,17+/m1/s1
InChIKeyRKWUMVPQXVDGHZ-SJORKVTESA-N
MW310.38 g/mol
LogP2.72
Rot. Bonds1

About 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone

1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone (PubChem CID 6545640) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
PubChem CID6545640
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@]2(O)N=C(c3ccccc3)S[C@@H]12
InChIInChI=1S/C17H14N2O2S/c1-11(20)19-14-10-6-5-9-13(14)17(21)16(19)22-15(18-17)12-7-3-2-4-8-12/h2-10,16,21H,1H3/t16-,17+/m1/s1
InChIKeyRKWUMVPQXVDGHZ-SJORKVTESA-N
XLogP2.72
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone (CID 6545640) is 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone is CC(=O)N1c2ccccc2[C@@]2(O)N=C(c3ccccc3)S[C@@H]12.
What is the InChIKey of 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
The InChIKey is RKWUMVPQXVDGHZ-SJORKVTESA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11(20)19-14-10-6-5-9-13(14)17(21)16(19)22-15(18-17)12-7-3-2-4-8-12/h2-10,16,21H,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone has a molecular weight of 310.38 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bS)-8b-hydroxy-2-phenyl-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone is sourced from PubChem (CID 6545640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).