(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one

C24H19NO2S — CID 102384441

IUPAC(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one
SMILESO=C1Oc2ccccc2C/C1=C1\CC(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C24H19NO2S/c26-24-18(14-17-10-4-6-12-21(17)27-24)20-15-23(16-8-2-1-3-9-16)28-22-13-7-5-11-19(22)25-20/h1-13,23,25H,14-15H2/b20-18-
InChIKeyGLPJCDDZTLOQLA-ZZEZOPTASA-N
MW385.49 g/mol
LogP5.75
Rot. Bonds1

About (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one

(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one (PubChem CID 102384441) has the molecular formula C24H19NO2S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one.

Molecular Properties

Compound Name(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one
PubChem CID102384441
Molecular FormulaC24H19NO2S
Molecular Weight385.49 g/mol
Exact Mass385.11
IUPAC Name(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one
SMILESO=C1Oc2ccccc2C/C1=C1\CC(c2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C24H19NO2S/c26-24-18(14-17-10-4-6-12-21(17)27-24)20-15-23(16-8-2-1-3-9-16)28-22-13-7-5-11-19(22)25-20/h1-13,23,25H,14-15H2/b20-18-
InChIKeyGLPJCDDZTLOQLA-ZZEZOPTASA-N
XLogP5.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one
CID 102384442
(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 738643
(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 6923688
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
11H-benzo[c][1]benzoxepin-6-one
CID 827435
9H-xanthene
CID 7107
N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide
CID 166629177
(2S)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 901855
(2R)-2-(2-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 901854
10,12-dihydrobenzo[b][1,6]benzothiazocin-11-one
CID 13112891

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one?
The IUPAC name of (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one (CID 102384441) is (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one.
What is the SMILES notation for (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one?
The canonical SMILES for (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one is O=C1Oc2ccccc2C/C1=C1\CC(c2ccccc2)Sc2ccccc2N1.
What is the InChIKey of (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one?
The InChIKey is GLPJCDDZTLOQLA-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H19NO2S/c26-24-18(14-17-10-4-6-12-21(17)27-24)20-15-23(16-8-2-1-3-9-16)28-22-13-7-5-11-19(22)25-20/h1-13,23,25H,14-15H2/b20-18-.
What are the key properties of (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one?
(3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one has a molecular weight of 385.49 g/mol, XLogP of 5.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one is sourced from PubChem (CID 102384441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).