3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione

C23H18ClNO2S — CID 19838634

IUPAC3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione
SMILESO=C1SC(c2ccccc2)C(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO2S/c24-19-13-11-16(12-14-19)15-25-22(26)20(17-7-3-1-4-8-17)21(28-23(25)27)18-9-5-2-6-10-18/h1-14,20-21H,15H2
InChIKeyOXDSCURNDKLLHK-UHFFFAOYSA-N
MW407.92 g/mol
LogP6.06
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione

3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione (PubChem CID 19838634) has the molecular formula C23H18ClNO2S and a molecular weight of 407.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione
PubChem CID19838634
Molecular FormulaC23H18ClNO2S
Molecular Weight407.92 g/mol
Exact Mass407.07
IUPAC Name3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione
SMILESO=C1SC(c2ccccc2)C(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO2S/c24-19-13-11-16(12-14-19)15-25-22(26)20(17-7-3-1-4-8-17)21(28-23(25)27)18-9-5-2-6-10-18/h1-14,20-21H,15H2
InChIKeyOXDSCURNDKLLHK-UHFFFAOYSA-N
XLogP6.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione (CID 19838634) is 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione is O=C1SC(c2ccccc2)C(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione?
The InChIKey is OXDSCURNDKLLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2S/c24-19-13-11-16(12-14-19)15-25-22(26)20(17-7-3-1-4-8-17)21(28-23(25)27)18-9-5-2-6-10-18/h1-14,20-21H,15H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione?
3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione has a molecular weight of 407.92 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione is sourced from PubChem (CID 19838634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).