3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid

C20H17NO4S2 — CID 23643661

IUPAC3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(CCC(=O)O)cc3)o2)SC1=S
InChIInChI=1S/C20H17NO4S2/c1-2-11-21-19(24)17(27-20(21)26)12-15-8-9-16(25-15)14-6-3-13(4-7-14)5-10-18(22)23/h2-4,6-9,12H,1,5,10-11H2,(H,22,23)/b17-12-
InChIKeyXUHBZVUKUOZKST-ATVHPVEESA-N
MW399.49 g/mol
LogP4.35
Rot. Bonds7

About 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid

3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid (PubChem CID 23643661) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid
PubChem CID23643661
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Name3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(CCC(=O)O)cc3)o2)SC1=S
InChIInChI=1S/C20H17NO4S2/c1-2-11-21-19(24)17(27-20(21)26)12-15-8-9-16(25-15)14-6-3-13(4-7-14)5-10-18(22)23/h2-4,6-9,12H,1,5,10-11H2,(H,22,23)/b17-12-
InChIKeyXUHBZVUKUOZKST-ATVHPVEESA-N
XLogP4.35
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid (CID 23643661) is 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid is C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(CCC(=O)O)cc3)o2)SC1=S.
What is the InChIKey of 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid?
The InChIKey is XUHBZVUKUOZKST-ATVHPVEESA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-2-11-21-19(24)17(27-20(21)26)12-15-8-9-16(25-15)14-6-3-13(4-7-14)5-10-18(22)23/h2-4,6-9,12H,1,5,10-11H2,(H,22,23)/b17-12-.
What are the key properties of 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid?
3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 23643661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).