2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C18H28NO3PS — CID 10948643

IUPAC2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)([C@H]2N[C@@H](CCc3ccccc3)SC2(C)C)OC1
InChIInChI=1S/C18H28NO3PS/c1-17(2)12-21-23(20,22-13-17)16-18(3,4)24-15(19-16)11-10-14-8-6-5-7-9-14/h5-9,15-16,19H,10-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyRMSFFMCKHIPTAA-HZPDHXFCSA-N
MW369.47 g/mol
LogP4.65
Rot. Bonds4

About 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 10948643) has the molecular formula C18H28NO3PS and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID10948643
Molecular FormulaC18H28NO3PS
Molecular Weight369.47 g/mol
Exact Mass369.15
IUPAC Name2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCC1(C)COP(=O)([C@H]2N[C@@H](CCc3ccccc3)SC2(C)C)OC1
InChIInChI=1S/C18H28NO3PS/c1-17(2)12-21-23(20,22-13-17)16-18(3,4)24-15(19-16)11-10-14-8-6-5-7-9-14/h5-9,15-16,19H,10-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyRMSFFMCKHIPTAA-HZPDHXFCSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
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 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 10948643) is 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is CC1(C)COP(=O)([C@H]2N[C@@H](CCc3ccccc3)SC2(C)C)OC1.
What is the InChIKey of 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is RMSFFMCKHIPTAA-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28NO3PS/c1-17(2)12-21-23(20,22-13-17)16-18(3,4)24-15(19-16)11-10-14-8-6-5-7-9-14/h5-9,15-16,19H,10-13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 369.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-5,5-dimethyl-2-(2-phenylethyl)-1,3-thiazolidin-4-yl]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 10948643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).