9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol

C24H27FN2OS — CID 143653805

IUPAC9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol
SMILESOC12SNCC1CC1CCCCC1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H27FN2OS/c25-20-6-3-5-16(13-20)18-8-9-21(26-14-18)10-11-23-22-7-2-1-4-17(22)12-19-15-27-29-24(19,23)28/h3,5-6,8-11,13-14,17,19,22-23,27-28H,1-2,4,7,12,15H2/b11-10+
InChIKeyPMXOWABFHDLIAZ-ZHACJKMWSA-N
MW410.56 g/mol
LogP5.28
Rot. Bonds3

About 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol

9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol (PubChem CID 143653805) has the molecular formula C24H27FN2OS and a molecular weight of 410.56 g/mol. Its IUPAC name is 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol.

Molecular Properties

Compound Name9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol
PubChem CID143653805
Molecular FormulaC24H27FN2OS
Molecular Weight410.56 g/mol
Exact Mass410.18
IUPAC Name9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol
SMILESOC12SNCC1CC1CCCCC1C2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C24H27FN2OS/c25-20-6-3-5-16(13-20)18-8-9-21(26-14-18)10-11-23-22-7-2-1-4-17(22)12-19-15-27-29-24(19,23)28/h3,5-6,8-11,13-14,17,19,22-23,27-28H,1-2,4,7,12,15H2/b11-10+
InChIKeyPMXOWABFHDLIAZ-ZHACJKMWSA-N
XLogP5.28
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol?
The IUPAC name of 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol (CID 143653805) is 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol.
What is the SMILES notation for 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol?
The canonical SMILES for 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol is OC12SNCC1CC1CCCCC1C2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol?
The InChIKey is PMXOWABFHDLIAZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27FN2OS/c25-20-6-3-5-16(13-20)18-8-9-21(26-14-18)10-11-23-22-7-2-1-4-17(22)12-19-15-27-29-24(19,23)28/h3,5-6,8-11,13-14,17,19,22-23,27-28H,1-2,4,7,12,15H2/b11-10+.
What are the key properties of 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol?
9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol has a molecular weight of 410.56 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol is sourced from PubChem (CID 143653805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).