10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid

C20H25NO4S2 — CID 27429187

IUPAC10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
SMILESO=C(O)CCCCCCCCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S
InChIInChI=1S/C20H25NO4S2/c22-16-10-8-9-15(13-16)14-17-19(25)21(20(26)27-17)12-7-5-3-1-2-4-6-11-18(23)24/h8-10,13-14,22H,1-7,11-12H2,(H,23,24)/b17-14-
InChIKeyRJTKSAJEWOHANZ-VKAVYKQESA-N
MW407.56 g/mol
LogP4.80
Rot. Bonds11

About 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid

10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (PubChem CID 27429187) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.

Molecular Properties

Compound Name10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
PubChem CID27429187
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Name10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
SMILESO=C(O)CCCCCCCCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S
InChIInChI=1S/C20H25NO4S2/c22-16-10-8-9-15(13-16)14-17-19(25)21(20(26)27-17)12-7-5-3-1-2-4-6-11-18(23)24/h8-10,13-14,22H,1-7,11-12H2,(H,23,24)/b17-14-
InChIKeyRJTKSAJEWOHANZ-VKAVYKQESA-N
XLogP4.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195818
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
2-[3-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16629896
propyl 4-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199451
4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630132
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
11-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762221

Frequently Asked Questions

What is the IUPAC name of 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?
The IUPAC name of 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid (CID 27429187) is 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid.
What is the SMILES notation for 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?
The canonical SMILES for 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is O=C(O)CCCCCCCCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S.
What is the InChIKey of 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?
The InChIKey is RJTKSAJEWOHANZ-VKAVYKQESA-N. The full InChI is InChI=1S/C20H25NO4S2/c22-16-10-8-9-15(13-16)14-17-19(25)21(20(26)27-17)12-7-5-3-1-2-4-6-11-18(23)24/h8-10,13-14,22H,1-7,11-12H2,(H,23,24)/b17-14-.
What are the key properties of 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid?
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid has a molecular weight of 407.56 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid is sourced from PubChem (CID 27429187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).