2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid

C16H25NO3S2 — CID 57060698

IUPAC2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCCCCCCCCCC=C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C16H25NO3S2/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)17(12-14(18)19)16(21)22-13/h11H,2-10,12H2,1H3,(H,18,19)
InChIKeyFISKBHWXYSYMDY-UHFFFAOYSA-N
MW343.51 g/mol
LogP4.35
Rot. Bonds11

About 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid

2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid (PubChem CID 57060698) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
PubChem CID57060698
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
SMILESCCCCCCCCCCC=C1SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C16H25NO3S2/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)17(12-14(18)19)16(21)22-13/h11H,2-10,12H2,1H3,(H,18,19)
InChIKeyFISKBHWXYSYMDY-UHFFFAOYSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(5Z)-5-ethylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;tungsten
CID 59475930
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870
2-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 130310531
2-[(5Z)-5-[(1-octadecyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59464788
2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 58321487
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57409184
(5E)-5-ethylidene-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126709713
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid (CID 57060698) is 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid is CCCCCCCCCCC=C1SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid?
The InChIKey is FISKBHWXYSYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)17(12-14(18)19)16(21)22-13/h11H,2-10,12H2,1H3,(H,18,19).
What are the key properties of 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid?
2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid has a molecular weight of 343.51 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid is sourced from PubChem (CID 57060698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).