4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide

C25H29FN2O2S — CID 143653920

About 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide

4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide (PubChem CID 143653920) has the molecular formula C25H29FN2O2S and a molecular weight of 440.58 g/mol. Its IUPAC name is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide.

Molecular Properties

• Compound Name: 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide
• PubChem CID: 143653920
• Molecular Formula: C25H29FN2O2S
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.19
• IUPAC Name: 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide
• SMILES: CC1C2C(CC3CCCCC3C2/C=C/c2ccc(-c3cccc(F)c3)cn2)NS1(=O)=O
• InChI: InChI=1S/C25H29FN2O2S/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)28-31(16,29)30)12-11-21-10-9-19(15-27-21)17-6-4-7-20(26)13-17/h4,6-7,9-13,15-16,18,22-25,28H,2-3,5,8,14H2,1H3/b12-11+
• InChIKey: GTOGKOKWUDMCPT-VAWYXSNFSA-N
• XLogP: 5.03
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide?

The IUPAC name of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide (CID 143653920) is 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide.

What is the SMILES notation for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide?

The canonical SMILES for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide is CC1C2C(CC3CCCCC3C2/C=C/c2ccc(-c3cccc(F)c3)cn2)NS1(=O)=O.

What is the InChIKey of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide?

The InChIKey is GTOGKOKWUDMCPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H29FN2O2S/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)28-31(16,29)30)12-11-21-10-9-19(15-27-21)17-6-4-7-20(26)13-17/h4,6-7,9-13,15-16,18,22-25,28H,2-3,5,8,14H2,1H3/b12-11+.

What are the key properties of 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide?

4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide has a molecular weight of 440.58 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c][1,2]thiazole 2,2-dioxide is sourced from PubChem (CID 143653920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).