2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C16H22N2O4S3 — CID 58321487

IUPAC2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCN1C(=O)/C(=C2\SCC(=O)N2CC(=O)O)SC1=S
InChIInChI=1S/C16H22N2O4S3/c1-2-3-4-5-6-7-8-17-14(22)13(25-16(17)23)15-18(9-12(20)21)11(19)10-24-15/h2-10H2,1H3,(H,20,21)/b15-13+
InChIKeyJJTXLCOJTRKSOG-FYWRMAATSA-N
MW402.56 g/mol
LogP3.04
Rot. Bonds9

About 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 58321487) has the molecular formula C16H22N2O4S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID58321487
Molecular FormulaC16H22N2O4S3
Molecular Weight402.56 g/mol
Exact Mass402.07
IUPAC Name2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCCCN1C(=O)/C(=C2\SCC(=O)N2CC(=O)O)SC1=S
InChIInChI=1S/C16H22N2O4S3/c1-2-3-4-5-6-7-8-17-14(22)13(25-16(17)23)15-18(9-12(20)21)11(19)10-24-15/h2-10H2,1H3,(H,20,21)/b15-13+
InChIKeyJJTXLCOJTRKSOG-FYWRMAATSA-N
XLogP3.04
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 13321106
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-[(2Z,5Z)-5-(2,2-dimethylpropylidene)-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 130310530
ethyl 2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;ethyl 2-[(2Z)-2-(1-octyl-2-oxo-5-sulfanylidenepyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[(2Z)-2-(1-octyl-2,5-dioxopyrrolidin-3-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
CID 162201634
(5E)-3-butyl-5-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93482965
2-(4-oxo-2-sulfanylidene-5-undecylidene-1,3-thiazolidin-3-yl)acetic acid
CID 57060698
butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 3806227
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
5-(1-methyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3778809
3-[(5E)-5-(5-bromo-1-hexyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2142578
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756165

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCCCCCCCN1C(=O)/C(=C2\SCC(=O)N2CC(=O)O)SC1=S.
What is the InChIKey of 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JJTXLCOJTRKSOG-FYWRMAATSA-N. The full InChI is InChI=1S/C16H22N2O4S3/c1-2-3-4-5-6-7-8-17-14(22)13(25-16(17)23)15-18(9-12(20)21)11(19)10-24-15/h2-10H2,1H3,(H,20,21)/b15-13+.
What are the key properties of 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 402.56 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 58321487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).