[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate

C23H33N3O9S — CID 166980158

IUPAC[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCCC[C@@H](NC(=O)C1CSC(/C(C)=N/OC(=O)COCCOCCOC)=N1)c1cc(OC)cc(=O)o1
InChIInChI=1S/C23H33N3O9S/c1-5-6-17(19-11-16(31-4)12-20(27)34-19)24-22(29)18-14-36-23(25-18)15(2)26-35-21(28)13-33-10-9-32-8-7-30-3/h11-12,17-18H,5-10,13-14H2,1-4H3,(H,24,29)/b26-15+/t17-,18?/m1/s1
InChIKeyGSTQEVOBCNCSDE-BURWFVATSA-N
MW527.60 g/mol
LogP1.72
Rot. Bonds16

About [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate

[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate (PubChem CID 166980158) has the molecular formula C23H33N3O9S and a molecular weight of 527.60 g/mol. Its IUPAC name is [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate.

Molecular Properties

Compound Name[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
PubChem CID166980158
Molecular FormulaC23H33N3O9S
Molecular Weight527.60 g/mol
Exact Mass527.19
IUPAC Name[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCCC[C@@H](NC(=O)C1CSC(/C(C)=N/OC(=O)COCCOCCOC)=N1)c1cc(OC)cc(=O)o1
InChIInChI=1S/C23H33N3O9S/c1-5-6-17(19-11-16(31-4)12-20(27)34-19)24-22(29)18-14-36-23(25-18)15(2)26-35-21(28)13-33-10-9-32-8-7-30-3/h11-12,17-18H,5-10,13-14H2,1-4H3,(H,24,29)/b26-15+/t17-,18?/m1/s1
InChIKeyGSTQEVOBCNCSDE-BURWFVATSA-N
XLogP1.72
TPSA147.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The IUPAC name of [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate (CID 166980158) is [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate.
What is the SMILES notation for [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The canonical SMILES for [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate is CCC[C@@H](NC(=O)C1CSC(/C(C)=N/OC(=O)COCCOCCOC)=N1)c1cc(OC)cc(=O)o1.
What is the InChIKey of [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The InChIKey is GSTQEVOBCNCSDE-BURWFVATSA-N. The full InChI is InChI=1S/C23H33N3O9S/c1-5-6-17(19-11-16(31-4)12-20(27)34-19)24-22(29)18-14-36-23(25-18)15(2)26-35-21(28)13-33-10-9-32-8-7-30-3/h11-12,17-18H,5-10,13-14H2,1-4H3,(H,24,29)/b26-15+/t17-,18?/m1/s1.
What are the key properties of [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
[(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate has a molecular weight of 527.60 g/mol, XLogP of 1.72, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]carbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethylideneamino] 2-[2-(2-methoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 166980158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).