S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate

C22H30N2O6S2 — CID 130440925

IUPACS-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CSCC1C(=O)SC1CCCCC1
InChIInChI=1S/C22H30N2O6S2/c1-13(23-20(28)19(27)10-14-7-8-17(25)18(26)9-14)21(29)24-12-31-11-16(24)22(30)32-15-5-3-2-4-6-15/h7-9,13,15-16,19,25-27H,2-6,10-12H2,1H3,(H,23,28)
InChIKeyADGGXDCHFVEHFK-UHFFFAOYSA-N
MW482.62 g/mol
LogP2.00
Rot. Bonds7

About S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate

S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate (PubChem CID 130440925) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate.

Molecular Properties

Compound NameS-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate
PubChem CID130440925
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC NameS-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate
SMILESCC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CSCC1C(=O)SC1CCCCC1
InChIInChI=1S/C22H30N2O6S2/c1-13(23-20(28)19(27)10-14-7-8-17(25)18(26)9-14)21(29)24-12-31-11-16(24)22(30)32-15-5-3-2-4-6-15/h7-9,13,15-16,19,25-27H,2-6,10-12H2,1H3,(H,23,28)
InChIKeyADGGXDCHFVEHFK-UHFFFAOYSA-N
XLogP2.00
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate
CID 169430768
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434029
(3-ethyl-1,2,2-trimethylcyclopentyl) (2S)-1-[(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 131968727
3-(3,4-dihydroxyphenyl)-N-[1-[2-(3-fluoropiperidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]-2-hydroxypropanamide
CID 130434036
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 130434069
3-(3,4-dihydroxyphenyl)-2-hydroxypropanehydrazide
CID 53245952
(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 131968637
[(3R)-3-ethyl-1,2,2-trimethylcyclopentyl] 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 130441192
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 61467841
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate?
The IUPAC name of S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate (CID 130440925) is S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate.
What is the SMILES notation for S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate?
The canonical SMILES for S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate is CC(NC(=O)C(O)Cc1ccc(O)c(O)c1)C(=O)N1CSCC1C(=O)SC1CCCCC1.
What is the InChIKey of S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate?
The InChIKey is ADGGXDCHFVEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-13(23-20(28)19(27)10-14-7-8-17(25)18(26)9-14)21(29)24-12-31-11-16(24)22(30)32-15-5-3-2-4-6-15/h7-9,13,15-16,19,25-27H,2-6,10-12H2,1H3,(H,23,28).
What are the key properties of S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate?
S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate has a molecular weight of 482.62 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 3-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]-1,3-thiazolidine-4-carbothioate is sourced from PubChem (CID 130440925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).