5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H29NO7P2S2 — CID 12032780

IUPAC5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOP(=O)(OCC)C(C(c1ccccc1)C1SC(=S)NC1=O)P(=O)(OCC)OCC
InChIInChI=1S/C19H29NO7P2S2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)15(14-12-10-9-11-13-14)16-17(21)20-19(30)31-16/h9-13,15-16,18H,5-8H2,1-4H3,(H,20,21,30)
InChIKeyIUUVCEPSPMDUHH-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.14
Rot. Bonds13

About 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 12032780) has the molecular formula C19H29NO7P2S2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID12032780
Molecular FormulaC19H29NO7P2S2
Molecular Weight509.52 g/mol
Exact Mass509.09
IUPAC Name5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOP(=O)(OCC)C(C(c1ccccc1)C1SC(=S)NC1=O)P(=O)(OCC)OCC
InChIInChI=1S/C19H29NO7P2S2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)15(14-12-10-9-11-13-14)16-17(21)20-19(30)31-16/h9-13,15-16,18H,5-8H2,1-4H3,(H,20,21,30)
InChIKeyIUUVCEPSPMDUHH-UHFFFAOYSA-N
XLogP5.14
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(diethoxyphosphoryl)methylbenzene
CID 11132243
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
N-(2-ethoxyphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020279
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
[(R)-diethoxyphosphoryl(phenyl)methoxy]-[(S)-diethoxyphosphoryl(phenyl)methoxy]-phenyl-sulfanylidene-λ5-phosphane
CID 23420114
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976
(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800
1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine
CID 11733265

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 12032780) is 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOP(=O)(OCC)C(C(c1ccccc1)C1SC(=S)NC1=O)P(=O)(OCC)OCC.
What is the InChIKey of 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IUUVCEPSPMDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO7P2S2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)15(14-12-10-9-11-13-14)16-17(21)20-19(30)31-16/h9-13,15-16,18H,5-8H2,1-4H3,(H,20,21,30).
What are the key properties of 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.52 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(diethoxyphosphoryl)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 12032780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).