(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2O4S2 — CID 1416331

IUPAC(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O4S2/c1-23-14-4-2-13(3-5-14)12-15-17(22)20(18(25)26-15)7-6-16(21)19-8-10-24-11-9-19/h2-5,12H,6-11H2,1H3/b15-12-
InChIKeyACBFNQSHSXDUKL-QINSGFPZSA-N
MW392.50 g/mol
LogP2.15
Rot. Bonds5

About (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1416331) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1416331
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1
InChIInChI=1S/C18H20N2O4S2/c1-23-14-4-2-13(3-5-14)12-15-17(22)20(18(25)26-15)7-6-16(21)19-8-10-24-11-9-19/h2-5,12H,6-11H2,1H3/b15-12-
InChIKeyACBFNQSHSXDUKL-QINSGFPZSA-N
XLogP2.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1416331) is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ACBFNQSHSXDUKL-QINSGFPZSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-23-14-4-2-13(3-5-14)12-15-17(22)20(18(25)26-15)7-6-16(21)19-8-10-24-11-9-19/h2-5,12H,6-11H2,1H3/b15-12-.
What are the key properties of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 392.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1416331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).