(5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one

C24H20N2O2S — CID 1332960

About (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one

(5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one (PubChem CID 1332960) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one
• PubChem CID: 1332960
• Molecular Formula: C24H20N2O2S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.12
• IUPAC Name: (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one
• SMILES: Cc1ccc2nc(-c3ccc(NC4=CC(=O)C[C@@H](c5ccco5)C4)cc3)sc2c1
• InChI: InChI=1S/C24H20N2O2S/c1-15-4-9-21-23(11-15)29-24(26-21)16-5-7-18(8-6-16)25-19-12-17(13-20(27)14-19)22-3-2-10-28-22/h2-11,14,17,25H,12-13H2,1H3/t17-/m0/s1
• InChIKey: UABNJNUDINCFFI-KRWDZBQOSA-N
• XLogP: 6.31
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one?

The IUPAC name of (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one (CID 1332960) is (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one.

What is the SMILES notation for (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one?

The canonical SMILES for (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one is Cc1ccc2nc(-c3ccc(NC4=CC(=O)C[C@@H](c5ccco5)C4)cc3)sc2c1.

What is the InChIKey of (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one?

The InChIKey is UABNJNUDINCFFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-15-4-9-21-23(11-15)29-24(26-21)16-5-7-18(8-6-16)25-19-12-17(13-20(27)14-19)22-3-2-10-28-22/h2-11,14,17,25H,12-13H2,1H3/t17-/m0/s1.

What are the key properties of (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one?

(5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one has a molecular weight of 400.50 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one is sourced from PubChem (CID 1332960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).