1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine

C22H17Cl2NS — CID 6426360

IUPAC1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine
SMILESClC1(Cl)N2c3ccccc3SC(c3ccccc3)CC21c1ccccc1
InChIInChI=1S/C22H17Cl2NS/c23-22(24)21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)26-19-14-8-7-13-18(19)25(21)22/h1-14,20H,15H2
InChIKeyMXRMHKOWACQSPK-UHFFFAOYSA-N
MW398.36 g/mol
LogP6.77
Rot. Bonds2

About 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine

1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine (PubChem CID 6426360) has the molecular formula C22H17Cl2NS and a molecular weight of 398.36 g/mol. Its IUPAC name is 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine
PubChem CID6426360
Molecular FormulaC22H17Cl2NS
Molecular Weight398.36 g/mol
Exact Mass397.05
IUPAC Name1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine
SMILESClC1(Cl)N2c3ccccc3SC(c3ccccc3)CC21c1ccccc1
InChIInChI=1S/C22H17Cl2NS/c23-22(24)21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)26-19-14-8-7-13-18(19)25(21)22/h1-14,20H,15H2
InChIKeyMXRMHKOWACQSPK-UHFFFAOYSA-N
XLogP6.77
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine?
The IUPAC name of 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine (CID 6426360) is 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine.
What is the SMILES notation for 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine?
The canonical SMILES for 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine is ClC1(Cl)N2c3ccccc3SC(c3ccccc3)CC21c1ccccc1.
What is the InChIKey of 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine?
The InChIKey is MXRMHKOWACQSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NS/c23-22(24)21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)26-19-14-8-7-13-18(19)25(21)22/h1-14,20H,15H2.
What are the key properties of 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine?
1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine has a molecular weight of 398.36 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine is sourced from PubChem (CID 6426360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).