ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate

C15H24NO7PS2 — CID 88838790

IUPACethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(OP(=S)(OCC)OCC)nc1C(C)C(=O)OCC
InChIInChI=1S/C15H24NO7PS2/c1-6-19-13(17)10(5)11-12(14(18)20-7-2)26-15(16-11)23-24(25,21-8-3)22-9-4/h10H,6-9H2,1-5H3
InChIKeyFERSHUFURBCZRX-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.66
Rot. Bonds11

About ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate

ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 88838790) has the molecular formula C15H24NO7PS2 and a molecular weight of 425.47 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID88838790
Molecular FormulaC15H24NO7PS2
Molecular Weight425.47 g/mol
Exact Mass425.07
IUPAC Nameethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(OP(=S)(OCC)OCC)nc1C(C)C(=O)OCC
InChIInChI=1S/C15H24NO7PS2/c1-6-19-13(17)10(5)11-12(14(18)20-7-2)26-15(16-11)23-24(25,21-8-3)22-9-4/h10H,6-9H2,1-5H3
InChIKeyFERSHUFURBCZRX-UHFFFAOYSA-N
XLogP3.66
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate (CID 88838790) is ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(OP(=S)(OCC)OCC)nc1C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is FERSHUFURBCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO7PS2/c1-6-19-13(17)10(5)11-12(14(18)20-7-2)26-15(16-11)23-24(25,21-8-3)22-9-4/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate?
ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphinothioyloxy-4-(1-ethoxy-1-oxopropan-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88838790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).