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

C19H26N2O4S3 — CID 130310530

IUPAC2-[(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
SMILESCCCCCCN1C(=O)/C(=c2/s/c(=C\C(C)(C)C)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C19H26N2O4S3/c1-5-6-7-8-9-20-16(25)14(28-18(20)26)17-21(11-13(22)23)15(24)12(27-17)10-19(2,3)4/h10H,5-9,11H2,1-4H3,(H,22,23)/b12-10-,17-14-
InChIKeyIORPVDWSQJSCOH-PRPHQEAXSA-N
MW442.63 g/mol
LogP2.37
Rot. Bonds7

About 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

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 (PubChem CID 130310530) has the molecular formula C19H26N2O4S3 and a molecular weight of 442.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID130310530
Molecular FormulaC19H26N2O4S3
Molecular Weight442.63 g/mol
Exact Mass442.11
IUPAC Name2-[(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
SMILESCCCCCCN1C(=O)/C(=c2/s/c(=C\C(C)(C)C)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C19H26N2O4S3/c1-5-6-7-8-9-20-16(25)14(28-18(20)26)17-21(11-13(22)23)15(24)12(27-17)10-19(2,3)4/h10H,5-9,11H2,1-4H3,(H,22,23)/b12-10-,17-14-
InChIKeyIORPVDWSQJSCOH-PRPHQEAXSA-N
XLogP2.37
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[(2E,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(2-propan-2-yl-1-benzofuran-6-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 153392958
2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 177419539
2-[5-[2-(3-butyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 72630073
2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59600925
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-[(2E)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59765917
2-[(2E,5E)-5-[[(3aS,8bS)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 97161116
2-[5-[[5-[4-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]-N-[4-[5-(4-hexoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 123805296
2-[(2E)-5-[[4-(N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methylanilino)phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59765918
2-[(2E,5E)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 6438080
(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid
CID 90278495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCN1C(=O)/C(=c2/s/c(=C\C(C)(C)C)c(=O)n2CC(=O)O)SC1=S.
What is the InChIKey of 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?
The InChIKey is IORPVDWSQJSCOH-PRPHQEAXSA-N. The full InChI is InChI=1S/C19H26N2O4S3/c1-5-6-7-8-9-20-16(25)14(28-18(20)26)17-21(11-13(22)23)15(24)12(27-17)10-19(2,3)4/h10H,5-9,11H2,1-4H3,(H,22,23)/b12-10-,17-14-.
What are the key properties of 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?
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 has a molecular weight of 442.63 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130310530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).