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

C14H16N4O2S — CID 1211233

IUPAC1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@]2(O)N=C(NN=C(C)C)S[C@@H]12
InChIInChI=1S/C14H16N4O2S/c1-8(2)16-17-13-15-14(20)10-6-4-5-7-11(10)18(9(3)19)12(14)21-13/h4-7,12,20H,1-3H3,(H,15,17)/t12-,14-/m1/s1
InChIKeyPPNIYFKPUGBVLH-TZMCWYRMSA-N
MW304.38 g/mol
LogP1.61
Rot. Bonds1

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

1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone (PubChem CID 1211233) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
PubChem CID1211233
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@]2(O)N=C(NN=C(C)C)S[C@@H]12
InChIInChI=1S/C14H16N4O2S/c1-8(2)16-17-13-15-14(20)10-6-4-5-7-11(10)18(9(3)19)12(14)21-13/h4-7,12,20H,1-3H3,(H,15,17)/t12-,14-/m1/s1
InChIKeyPPNIYFKPUGBVLH-TZMCWYRMSA-N
XLogP1.61
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone (CID 1211233) is 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone is CC(=O)N1c2ccccc2[C@]2(O)N=C(NN=C(C)C)S[C@@H]12.
What is the InChIKey of 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
The InChIKey is PPNIYFKPUGBVLH-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8(2)16-17-13-15-14(20)10-6-4-5-7-11(10)18(9(3)19)12(14)21-13/h4-7,12,20H,1-3H3,(H,15,17)/t12-,14-/m1/s1.
What are the key properties of 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone?
1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone has a molecular weight of 304.38 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bR)-8b-hydroxy-2-(2-propan-2-ylidenehydrazinyl)-3aH-[1,3]thiazolo[5,4-b]indol-4-yl]ethanone is sourced from PubChem (CID 1211233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).