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

C24H20N2O2S — CID 1332960

IUPAC(5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one
SMILESCc1ccc2nc(-c3ccc(NC4=CC(=O)C[C@@H](c5ccco5)C4)cc3)sc2c1
InChIInChI=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
InChIKeyUABNJNUDINCFFI-KRWDZBQOSA-N
MW400.50 g/mol
LogP6.31
Rot. Bonds4

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 CID1332960
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name(5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one
SMILESCc1ccc2nc(-c3ccc(NC4=CC(=O)C[C@@H](c5ccco5)C4)cc3)sc2c1
InChIInChI=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
InChIKeyUABNJNUDINCFFI-KRWDZBQOSA-N
XLogP6.31
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).