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

C18H23NO3S2 — CID 18754286

IUPAC2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCc1ccc(CC2SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C18H23NO3S2/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-15-17(22)19(12-16(20)21)18(23)24-15/h7-10,15H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyACQBHWRRQLXOSQ-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.67
Rot. Bonds9

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

2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 18754286) has the molecular formula C18H23NO3S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID18754286
Molecular FormulaC18H23NO3S2
Molecular Weight365.52 g/mol
Exact Mass365.11
IUPAC Name2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCc1ccc(CC2SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C18H23NO3S2/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-15-17(22)19(12-16(20)21)18(23)24-15/h7-10,15H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyACQBHWRRQLXOSQ-UHFFFAOYSA-N
XLogP3.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', '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-[4-[(4-hexylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54440639
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374
N-(4-bromophenyl)-2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033549
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928
2-(4-decylphenyl)sulfanylacetic acid
CID 139931899
2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 67754861
4-(4-hexylphenyl)butan-2-one
CID 67820742
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361
3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57113395
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 40783871
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethylphenyl)butanamide
CID 17033900

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 18754286) is 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCc1ccc(CC2SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ACQBHWRRQLXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S2/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-15-17(22)19(12-16(20)21)18(23)24-15/h7-10,15H,2-6,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 365.52 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 18754286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).