4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

C26H30N3O4PS — CID 130445023

IUPAC4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCOc1ccc(C(N2CCS(=O)(=O)CC2)P2(=O)N(c3ccccc3)CCN2c2ccccc2)cc1
InChIInChI=1S/C26H30N3O4PS/c1-33-25-14-12-22(13-15-25)26(27-18-20-35(31,32)21-19-27)34(30)28(23-8-4-2-5-9-23)16-17-29(34)24-10-6-3-7-11-24/h2-15,26H,16-21H2,1H3
InChIKeySEQXDWZTYNKSDU-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.64
Rot. Bonds6

About 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 130445023) has the molecular formula C26H30N3O4PS and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID130445023
Molecular FormulaC26H30N3O4PS
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCOc1ccc(C(N2CCS(=O)(=O)CC2)P2(=O)N(c3ccccc3)CCN2c2ccccc2)cc1
InChIInChI=1S/C26H30N3O4PS/c1-33-25-14-12-22(13-15-25)26(27-18-20-35(31,32)21-19-27)34(30)28(23-8-4-2-5-9-23)16-17-29(34)24-10-6-3-7-11-24/h2-15,26H,16-21H2,1H3
InChIKeySEQXDWZTYNKSDU-UHFFFAOYSA-N
XLogP4.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 130445023) is 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is COc1ccc(C(N2CCS(=O)(=O)CC2)P2(=O)N(c3ccccc3)CCN2c2ccccc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SEQXDWZTYNKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N3O4PS/c1-33-25-14-12-22(13-15-25)26(27-18-20-35(31,32)21-19-27)34(30)28(23-8-4-2-5-9-23)16-17-29(34)24-10-6-3-7-11-24/h2-15,26H,16-21H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 511.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 130445023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).