2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C18H13NO4S2 — CID 139686112

IUPAC2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2ccc(Oc3ccccc3)cc2)C1=S
InChIInChI=1S/C18H13NO4S2/c20-16(21)11-19-17(24)15(25-18(19)22)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)
InChIKeyASYSAUBYXBGFCX-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.40
Rot. Bonds5

About 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 139686112) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID139686112
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)SC(=Cc2ccc(Oc3ccccc3)cc2)C1=S
InChIInChI=1S/C18H13NO4S2/c20-16(21)11-19-17(24)15(25-18(19)22)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)
InChIKeyASYSAUBYXBGFCX-UHFFFAOYSA-N
XLogP4.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139686077
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 139686132
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126140623
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6509649
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybenzamide
CID 4185163
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
methyl 4-[(5E)-5-[(4-methoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 1382718
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
5-[(4-methoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1382702

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 139686112) is 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)SC(=Cc2ccc(Oc3ccccc3)cc2)C1=S.
What is the InChIKey of 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ASYSAUBYXBGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(24)15(25-18(19)22)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21).
What are the key properties of 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 371.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 139686112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).