9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine

C19H19ClN2S — CID 123433237

IUPAC9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
SMILESClc1ccc(-c2ccc(C3CCCN4CCSN=C34)cc2)cc1
InChIInChI=1S/C19H19ClN2S/c20-17-9-7-15(8-10-17)14-3-5-16(6-4-14)18-2-1-11-22-12-13-23-21-19(18)22/h3-10,18H,1-2,11-13H2
InChIKeyMXVOPOWWJHEXOS-UHFFFAOYSA-N
MW342.90 g/mol
LogP5.25
Rot. Bonds2

About 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine

9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine (PubChem CID 123433237) has the molecular formula C19H19ClN2S and a molecular weight of 342.90 g/mol. Its IUPAC name is 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine.

Molecular Properties

Compound Name9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
PubChem CID123433237
Molecular FormulaC19H19ClN2S
Molecular Weight342.90 g/mol
Exact Mass342.10
IUPAC Name9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
SMILESClc1ccc(-c2ccc(C3CCCN4CCSN=C34)cc2)cc1
InChIInChI=1S/C19H19ClN2S/c20-17-9-7-15(8-10-17)14-3-5-16(6-4-14)18-2-1-11-22-12-13-23-21-19(18)22/h3-10,18H,1-2,11-13H2
InChIKeyMXVOPOWWJHEXOS-UHFFFAOYSA-N
XLogP5.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
The IUPAC name of 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine (CID 123433237) is 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine.
What is the SMILES notation for 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
The canonical SMILES for 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine is Clc1ccc(-c2ccc(C3CCCN4CCSN=C34)cc2)cc1.
What is the InChIKey of 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
The InChIKey is MXVOPOWWJHEXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2S/c20-17-9-7-15(8-10-17)14-3-5-16(6-4-14)18-2-1-11-22-12-13-23-21-19(18)22/h3-10,18H,1-2,11-13H2.
What are the key properties of 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine has a molecular weight of 342.90 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-chlorophenyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine is sourced from PubChem (CID 123433237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).