(4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C16H21NO4S2 — CID 54022670

IUPAC(4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](CS)CC2=CC=CC3OC23)[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4S2/c1-16(2)13(15(19)20)17(8-23-16)14(18)10(7-22)6-9-4-3-5-11-12(9)21-11/h3-5,10-13,22H,6-8H2,1-2H3,(H,19,20)/t10-,11?,12?,13+/m1/s1
InChIKeyKZZRKAGYIHAIGR-XVSSEFHLSA-N
MW355.48 g/mol
LogP1.95
Rot. Bonds5

About (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54022670) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID54022670
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name(4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](CS)CC2=CC=CC3OC23)[C@H]1C(=O)O
InChIInChI=1S/C16H21NO4S2/c1-16(2)13(15(19)20)17(8-23-16)14(18)10(7-22)6-9-4-3-5-11-12(9)21-11/h3-5,10-13,22H,6-8H2,1-2H3,(H,19,20)/t10-,11?,12?,13+/m1/s1
InChIKeyKZZRKAGYIHAIGR-XVSSEFHLSA-N
XLogP1.95
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 54022670) is (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCN(C(=O)[C@@H](CS)CC2=CC=CC3OC23)[C@H]1C(=O)O.
What is the InChIKey of (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KZZRKAGYIHAIGR-XVSSEFHLSA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-16(2)13(15(19)20)17(8-23-16)14(18)10(7-22)6-9-4-3-5-11-12(9)21-11/h3-5,10-13,22H,6-8H2,1-2H3,(H,19,20)/t10-,11?,12?,13+/m1/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[(2S)-2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-2-ylmethyl)-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54022670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).