11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C23H21NO2S — CID 142382537

IUPAC11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCC/C=C(\C=C(/C)O)C1Sc2ccccc2NC2=C1C(=O)c1ccccc12
InChIInChI=1S/C23H21NO2S/c1-3-8-15(13-14(2)25)23-20-21(16-9-4-5-10-17(16)22(20)26)24-18-11-6-7-12-19(18)27-23/h4-13,23-25H,3H2,1-2H3/b14-13+,15-8+
InChIKeyIBEYGDQHHLOVHP-RIJNBSGKSA-N
MW375.49 g/mol
LogP5.98
Rot. Bonds3

About 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 142382537) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID142382537
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESCC/C=C(\C=C(/C)O)C1Sc2ccccc2NC2=C1C(=O)c1ccccc12
InChIInChI=1S/C23H21NO2S/c1-3-8-15(13-14(2)25)23-20-21(16-9-4-5-10-17(16)22(20)26)24-18-11-6-7-12-19(18)27-23/h4-13,23-25H,3H2,1-2H3/b14-13+,15-8+
InChIKeyIBEYGDQHHLOVHP-RIJNBSGKSA-N
XLogP5.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 142382537) is 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is CC/C=C(\C=C(/C)O)C1Sc2ccccc2NC2=C1C(=O)c1ccccc12.
What is the InChIKey of 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is IBEYGDQHHLOVHP-RIJNBSGKSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-3-8-15(13-14(2)25)23-20-21(16-9-4-5-10-17(16)22(20)26)24-18-11-6-7-12-19(18)27-23/h4-13,23-25H,3H2,1-2H3/b14-13+,15-8+.
What are the key properties of 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 375.49 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2E,4E)-2-hydroxyhepta-2,4-dien-4-yl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 142382537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).