[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone

C18H18N2O3S — CID 90143421

IUPAC[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
SMILESC=Nc1ccc(C(=O)N2CCSc3ccc(OC)cc3C2)c(O)c1
InChIInChI=1S/C18H18N2O3S/c1-19-13-3-5-15(16(21)10-13)18(22)20-7-8-24-17-6-4-14(23-2)9-12(17)11-20/h3-6,9-10,21H,1,7-8,11H2,2H3
InChIKeyOLYFEICRZZDEEW-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.48
Rot. Bonds3

About [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone

[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone (PubChem CID 90143421) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone.

Molecular Properties

Compound Name[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
PubChem CID90143421
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
SMILESC=Nc1ccc(C(=O)N2CCSc3ccc(OC)cc3C2)c(O)c1
InChIInChI=1S/C18H18N2O3S/c1-19-13-3-5-15(16(21)10-13)18(22)20-7-8-24-17-6-4-14(23-2)9-12(17)11-20/h3-6,9-10,21H,1,7-8,11H2,2H3
InChIKeyOLYFEICRZZDEEW-UHFFFAOYSA-N
XLogP3.48
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
The IUPAC name of [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone (CID 90143421) is [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone.
What is the SMILES notation for [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
The canonical SMILES for [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone is C=Nc1ccc(C(=O)N2CCSc3ccc(OC)cc3C2)c(O)c1.
What is the InChIKey of [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
The InChIKey is OLYFEICRZZDEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-19-13-3-5-15(16(21)10-13)18(22)20-7-8-24-17-6-4-14(23-2)9-12(17)11-20/h3-6,9-10,21H,1,7-8,11H2,2H3.
What are the key properties of [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone has a molecular weight of 342.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone is sourced from PubChem (CID 90143421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).