3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

C21H20N2O3S2 — CID 6227371

IUPAC3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1ccc(O)cc1
InChIInChI=1S/C21H20N2O3S2/c24-17-8-6-15(7-9-17)10-12-22-19(25)11-13-23-20(26)18(28-21(23)27)14-16-4-2-1-3-5-16/h1-9,14,24H,10-13H2,(H,22,25)/b18-14-
InChIKeyGESVMGJWDPBHKZ-JXAWBTAJSA-N
MW412.54 g/mol
LogP3.34
Rot. Bonds7

About 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide

3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide (PubChem CID 6227371) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
PubChem CID6227371
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1ccc(O)cc1
InChIInChI=1S/C21H20N2O3S2/c24-17-8-6-15(7-9-17)10-12-22-19(25)11-13-23-20(26)18(28-21(23)27)14-16-4-2-1-3-5-16/h1-9,14,24H,10-13H2,(H,22,25)/b18-14-
InChIKeyGESVMGJWDPBHKZ-JXAWBTAJSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide (CID 6227371) is 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCc1ccc(O)cc1.
What is the InChIKey of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
The InChIKey is GESVMGJWDPBHKZ-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-17-8-6-15(7-9-17)10-12-22-19(25)11-13-23-20(26)18(28-21(23)27)14-16-4-2-1-3-5-16/h1-9,14,24H,10-13H2,(H,22,25)/b18-14-.
What are the key properties of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide has a molecular weight of 412.54 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide is sourced from PubChem (CID 6227371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).