2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C18H20N2O4S2 — CID 6207188

IUPAC2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)OCCN3CCOCC3)cc2)SC1=S
InChIInChI=1S/C18H20N2O4S2/c1-19-16(21)15(26-18(19)25)12-13-2-4-14(5-3-13)17(22)24-11-8-20-6-9-23-10-7-20/h2-5,12H,6-11H2,1H3/b15-12-
InChIKeyLFGYHCYRZDJUAT-QINSGFPZSA-N
MW392.50 g/mol
LogP2.01
Rot. Bonds5

About 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 6207188) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID6207188
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)OCCN3CCOCC3)cc2)SC1=S
InChIInChI=1S/C18H20N2O4S2/c1-19-16(21)15(26-18(19)25)12-13-2-4-14(5-3-13)17(22)24-11-8-20-6-9-23-10-7-20/h2-5,12H,6-11H2,1H3/b15-12-
InChIKeyLFGYHCYRZDJUAT-QINSGFPZSA-N
XLogP2.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 6207188) is 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is CN1C(=O)/C(=C/c2ccc(C(=O)OCCN3CCOCC3)cc2)SC1=S.
What is the InChIKey of 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is LFGYHCYRZDJUAT-QINSGFPZSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-19-16(21)15(26-18(19)25)12-13-2-4-14(5-3-13)17(22)24-11-8-20-6-9-23-10-7-20/h2-5,12H,6-11H2,1H3/b15-12-.
What are the key properties of 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 392.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 6207188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).