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

C11H15NO3S2 — CID 84819145

IUPAC2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1SC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C11H15NO3S2/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,13,14)
InChIKeyPQWAXVNAXLCBFM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.02
Rot. Bonds3

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

2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 84819145) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
PubChem CID84819145
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESO=C(O)CC1SC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C11H15NO3S2/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,13,14)
InChIKeyPQWAXVNAXLCBFM-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
2-(3-Hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517769
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
1-Thia-4-azaspiro[4.5]decane-2-acetic acid, 4-octyl-3-oxo-
CID 15955380
2-(2-Oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid
CID 59347150
2-(3-Isopropyl-4-oxo-2-thioxothiazolidin-5-yl)acetic acid
CID 12562599
4-[(5R)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 39836047
4-[(5S)-5-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 39836049

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (CID 84819145) is 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is O=C(O)CC1SC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is PQWAXVNAXLCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h7-8H,1-6H2,(H,13,14).
What are the key properties of 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 273.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 84819145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).