propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate

C19H21N2O4PS2 — CID 87400334

IUPACpropan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)n1c(=S)sc2ccccc21
InChIInChI=1S/C19H21N2O4PS2/c1-13(2)24-18(22)14(3)20-26(23,25-15-9-5-4-6-10-15)21-16-11-7-8-12-17(16)28-19(21)27/h4-14H,1-3H3,(H,20,23)
InChIKeyLQZGBJAKNRYLKW-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.40
Rot. Bonds7

About propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate

propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate (PubChem CID 87400334) has the molecular formula C19H21N2O4PS2 and a molecular weight of 436.50 g/mol. Its IUPAC name is propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate
PubChem CID87400334
Molecular FormulaC19H21N2O4PS2
Molecular Weight436.50 g/mol
Exact Mass436.07
IUPAC Namepropan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)n1c(=S)sc2ccccc21
InChIInChI=1S/C19H21N2O4PS2/c1-13(2)24-18(22)14(3)20-26(23,25-15-9-5-4-6-10-15)21-16-11-7-8-12-17(16)28-19(21)27/h4-14H,1-3H3,(H,20,23)
InChIKeyLQZGBJAKNRYLKW-UHFFFAOYSA-N
XLogP5.40
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
propan-2-yl 2-[[[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-phenoxyphosphoryl]amino]propanoate
CID 130290259
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate (CID 87400334) is propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)n1c(=S)sc2ccccc21.
What is the InChIKey of propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate?
The InChIKey is LQZGBJAKNRYLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O4PS2/c1-13(2)24-18(22)14(3)20-26(23,25-15-9-5-4-6-10-15)21-16-11-7-8-12-17(16)28-19(21)27/h4-14H,1-3H3,(H,20,23).
What are the key properties of propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate?
propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate has a molecular weight of 436.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[phenoxy-(2-sulfanylidene-1,3-benzothiazol-3-yl)phosphoryl]amino]propanoate is sourced from PubChem (CID 87400334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).