3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one

C22H16N2O2S — CID 53212819

IUPAC3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(CN2C(=O)c3ccccc3Sc3ccc(N=C=O)cc32)cc1
InChIInChI=1S/C22H16N2O2S/c1-15-6-8-16(9-7-15)13-24-19-12-17(23-14-25)10-11-21(19)27-20-5-3-2-4-18(20)22(24)26/h2-12H,13H2,1H3
InChIKeyOVZOFDZZWZPRCG-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.27
Rot. Bonds3

About 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one

3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53212819) has the molecular formula C22H16N2O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53212819
Molecular FormulaC22H16N2O2S
Molecular Weight372.45 g/mol
Exact Mass372.09
IUPAC Name3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(CN2C(=O)c3ccccc3Sc3ccc(N=C=O)cc32)cc1
InChIInChI=1S/C22H16N2O2S/c1-15-6-8-16(9-7-15)13-24-19-12-17(23-14-25)10-11-21(19)27-20-5-3-2-4-18(20)22(24)26/h2-12H,13H2,1H3
InChIKeyOVZOFDZZWZPRCG-UHFFFAOYSA-N
XLogP5.27
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one (CID 53212819) is 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one is Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(N=C=O)cc32)cc1.
What is the InChIKey of 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OVZOFDZZWZPRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S/c1-15-6-8-16(9-7-15)13-24-19-12-17(23-14-25)10-11-21(19)27-20-5-3-2-4-18(20)22(24)26/h2-12H,13H2,1H3.
What are the key properties of 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one?
3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 372.45 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-[(4-methylphenyl)methyl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53212819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).