2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid

C12H13NO3S2 — CID 100613602

IUPAC2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid
SMILESCN1C(=S)S[C@H](Cc2ccccc2C(=O)O)[C@@H]1O
InChIInChI=1S/C12H13NO3S2/c1-13-10(14)9(18-12(13)17)6-7-4-2-3-5-8(7)11(15)16/h2-5,9-10,14H,6H2,1H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyILEONQHFMCXRTP-ZJUUUORDSA-N
MW283.37 g/mol
LogP1.58
Rot. Bonds3

About 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid

2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid (PubChem CID 100613602) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid
PubChem CID100613602
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid
SMILESCN1C(=S)S[C@H](Cc2ccccc2C(=O)O)[C@@H]1O
InChIInChI=1S/C12H13NO3S2/c1-13-10(14)9(18-12(13)17)6-7-4-2-3-5-8(7)11(15)16/h2-5,9-10,14H,6H2,1H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyILEONQHFMCXRTP-ZJUUUORDSA-N
XLogP1.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid with MolForge

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Related Compounds

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2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
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2-(2-amino-2-methylpropyl)benzoic acid
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CID 12758327

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid (CID 100613602) is 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid is CN1C(=S)S[C@H](Cc2ccccc2C(=O)O)[C@@H]1O.
What is the InChIKey of 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid?
The InChIKey is ILEONQHFMCXRTP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-13-10(14)9(18-12(13)17)6-7-4-2-3-5-8(7)11(15)16/h2-5,9-10,14H,6H2,1H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid?
2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid has a molecular weight of 283.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 100613602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).