(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H30N2O3S2 — CID 71655981

IUPAC(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C31H30N2O3S2/c34-30-29(17-16-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25)38-31(37)33(30)26-12-14-27(15-13-26)36-21-7-18-32-19-22-35-23-20-32/h1-6,8-17H,7,18-23H2/b29-17-
InChIKeyQRSORPPVHQKKDC-RHANQZHGSA-N
MW542.73 g/mol
LogP6.17
Rot. Bonds9

About (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71655981) has the molecular formula C31H30N2O3S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71655981
Molecular FormulaC31H30N2O3S2
Molecular Weight542.73 g/mol
Exact Mass542.17
IUPAC Name(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCOCC2)cc1
InChIInChI=1S/C31H30N2O3S2/c34-30-29(17-16-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25)38-31(37)33(30)26-12-14-27(15-13-26)36-21-7-18-32-19-22-35-23-20-32/h1-6,8-17H,7,18-23H2/b29-17-
InChIKeyQRSORPPVHQKKDC-RHANQZHGSA-N
XLogP6.17
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71655981) is (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/C=C(c2ccccc2)c2ccccc2)SC(=S)N1c1ccc(OCCCN2CCOCC2)cc1.
What is the InChIKey of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QRSORPPVHQKKDC-RHANQZHGSA-N. The full InChI is InChI=1S/C31H30N2O3S2/c34-30-29(17-16-28(24-8-3-1-4-9-24)25-10-5-2-6-11-25)38-31(37)33(30)26-12-14-27(15-13-26)36-21-7-18-32-19-22-35-23-20-32/h1-6,8-17H,7,18-23H2/b29-17-.
What are the key properties of (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 542.73 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3,3-diphenylprop-2-enylidene)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71655981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).