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

C17H19NO4S2 — CID 139686077

IUPAC2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCOc1ccc(C=C2SC(=O)N(CC(=O)O)C2=S)cc1
InChIInChI=1S/C17H19NO4S2/c1-2-3-4-9-22-13-7-5-12(6-8-13)10-14-16(23)18(11-15(19)20)17(21)24-14/h5-8,10H,2-4,9,11H2,1H3,(H,19,20)
InChIKeyAJXJEXZSKKTLLQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.18
Rot. Bonds8

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

2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 139686077) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID139686077
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Name2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCOc1ccc(C=C2SC(=O)N(CC(=O)O)C2=S)cc1
InChIInChI=1S/C17H19NO4S2/c1-2-3-4-9-22-13-7-5-12(6-8-13)10-14-16(23)18(11-15(19)20)17(21)24-14/h5-8,10H,2-4,9,11H2,1H3,(H,19,20)
InChIKeyAJXJEXZSKKTLLQ-UHFFFAOYSA-N
XLogP4.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
methyl 2-[5-[(4-butoxyphenyl)methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 139686132
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
2-[2-oxo-5-[(4-phenoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139686112
(5Z)-3-heptyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833899
(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833901
(2R)-2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 98171605
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5Z)-5-[(4-butoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361152

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 139686077) is 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCOc1ccc(C=C2SC(=O)N(CC(=O)O)C2=S)cc1.
What is the InChIKey of 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AJXJEXZSKKTLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-2-3-4-9-22-13-7-5-12(6-8-13)10-14-16(23)18(11-15(19)20)17(21)24-14/h5-8,10H,2-4,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 365.48 g/mol, XLogP of 4.18, 8 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-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 139686077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).