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

C24H18ClNO2S — CID 102384442

IUPAC(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one
SMILESO=C1Oc2ccccc2C/C1=C1\CC(c2ccc(Cl)cc2)Sc2ccccc2N1
InChIInChI=1S/C24H18ClNO2S/c25-17-11-9-15(10-12-17)23-14-20(26-19-6-2-4-8-22(19)29-23)18-13-16-5-1-3-7-21(16)28-24(18)27/h1-12,23,26H,13-14H2/b20-18-
InChIKeyCKKNAUNUVPPSHI-ZZEZOPTASA-N
MW419.93 g/mol
LogP6.40
Rot. Bonds1

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

(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one (PubChem CID 102384442) has the molecular formula C24H18ClNO2S and a molecular weight of 419.93 g/mol. Its IUPAC name is (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one
PubChem CID102384442
Molecular FormulaC24H18ClNO2S
Molecular Weight419.93 g/mol
Exact Mass419.07
IUPAC Name(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one
SMILESO=C1Oc2ccccc2C/C1=C1\CC(c2ccc(Cl)cc2)Sc2ccccc2N1
InChIInChI=1S/C24H18ClNO2S/c25-17-11-9-15(10-12-17)23-14-20(26-19-6-2-4-8-22(19)29-23)18-13-16-5-1-3-7-21(16)28-24(18)27/h1-12,23,26H,13-14H2/b20-18-
InChIKeyCKKNAUNUVPPSHI-ZZEZOPTASA-N
XLogP6.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 56.40
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-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene)-4H-chromen-2-one
CID 102384441
2-(4-chlorophenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 13071524
(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 738643
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
(2R)-2-(3-bromophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 6923688
10,12-dihydrobenzo[b][1,6]benzothiazocin-11-one
CID 13112891
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide
CID 166629177
2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
CID 89302922
2-(4-chlorophenyl)-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one
CID 12617988

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one?
The IUPAC name of (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one (CID 102384442) is (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one.
What is the SMILES notation for (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one?
The canonical SMILES for (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one is O=C1Oc2ccccc2C/C1=C1\CC(c2ccc(Cl)cc2)Sc2ccccc2N1.
What is the InChIKey of (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one?
The InChIKey is CKKNAUNUVPPSHI-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H18ClNO2S/c25-17-11-9-15(10-12-17)23-14-20(26-19-6-2-4-8-22(19)29-23)18-13-16-5-1-3-7-21(16)28-24(18)27/h1-12,23,26H,13-14H2/b20-18-.
What are the key properties of (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one?
(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one has a molecular weight of 419.93 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one is sourced from PubChem (CID 102384442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).