2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid

C10H16N2O3S2 — CID 99967559

IUPAC2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)CCCN1C(=O)[C@@H](CC(=O)O)SC1=S
InChIInChI=1S/C10H16N2O3S2/c1-11(2)4-3-5-12-9(15)7(6-8(13)14)17-10(12)16/h7H,3-6H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyGSRWGYDZRQPIAT-SSDOTTSWSA-N
MW276.38 g/mol
LogP0.64
Rot. Bonds6

About 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid

2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 99967559) has the molecular formula C10H16N2O3S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
PubChem CID99967559
Molecular FormulaC10H16N2O3S2
Molecular Weight276.38 g/mol
Exact Mass276.06
IUPAC Name2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)CCCN1C(=O)[C@@H](CC(=O)O)SC1=S
InChIInChI=1S/C10H16N2O3S2/c1-11(2)4-3-5-12-9(15)7(6-8(13)14)17-10(12)16/h7H,3-6H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyGSRWGYDZRQPIAT-SSDOTTSWSA-N
XLogP0.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid (CID 99967559) is 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid is CN(C)CCCN1C(=O)[C@@H](CC(=O)O)SC1=S.
What is the InChIKey of 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is GSRWGYDZRQPIAT-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16N2O3S2/c1-11(2)4-3-5-12-9(15)7(6-8(13)14)17-10(12)16/h7H,3-6H2,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid?
2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 276.38 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-[3-(dimethylamino)propyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 99967559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).