(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

C19H14NO4S2- — CID 6996002

IUPAC(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
SMILESO=C([O-])C[C@H](c1ccccc1)N1C(=O)C(=Cc2cccc(O)c2)SC1=S
InChIInChI=1S/C19H15NO4S2/c21-14-8-4-5-12(9-14)10-16-18(24)20(19(25)26-16)15(11-17(22)23)13-6-2-1-3-7-13/h1-10,15,21H,11H2,(H,22,23)/p-1/t15-/m1/s1
InChIKeyZBJMXVOFRVUGRG-OAHLLOKOSA-M
MW384.46 g/mol
LogP2.47
Rot. Bonds5

About (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate

(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 6996002) has the molecular formula C19H14NO4S2- and a molecular weight of 384.46 g/mol. Its IUPAC name is (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
PubChem CID6996002
Molecular FormulaC19H14NO4S2-
Molecular Weight384.46 g/mol
Exact Mass384.04
IUPAC Name(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
SMILESO=C([O-])C[C@H](c1ccccc1)N1C(=O)C(=Cc2cccc(O)c2)SC1=S
InChIInChI=1S/C19H15NO4S2/c21-14-8-4-5-12(9-14)10-16-18(24)20(19(25)26-16)15(11-17(22)23)13-6-2-1-3-7-13/h1-10,15,21H,11H2,(H,22,23)/p-1/t15-/m1/s1
InChIKeyZBJMXVOFRVUGRG-OAHLLOKOSA-M
XLogP2.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
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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Related Compounds

(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
methyl 2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197753
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6201076
(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7559689
(2R)-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 7656182
(2R)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 42365297
2-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 53348089
(5Z)-3-(4-hydroxyphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360537
ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197976
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 122713846
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6981641

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The IUPAC name of (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (CID 6996002) is (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The canonical SMILES for (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is O=C([O-])C[C@H](c1ccccc1)N1C(=O)C(=Cc2cccc(O)c2)SC1=S.
What is the InChIKey of (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
The InChIKey is ZBJMXVOFRVUGRG-OAHLLOKOSA-M. The full InChI is InChI=1S/C19H15NO4S2/c21-14-8-4-5-12(9-14)10-16-18(24)20(19(25)26-16)15(11-17(22)23)13-6-2-1-3-7-13/h1-10,15,21H,11H2,(H,22,23)/p-1/t15-/m1/s1.
What are the key properties of (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?
(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 384.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 6996002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).