2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

C12H13NO3S — CID 70384271

IUPAC2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)C1NC(C(=O)O)CS1.c1cc2cc-2c1
InChIInChI=1S/C6H9NO3S.C6H4/c1-3(8)5-7-4(2-11-5)6(9)10;1-2-5-4-6(5)3-1/h4-5,7H,2H2,1H3,(H,9,10);1-4H
InChIKeySAUWYSQHPJRIFR-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.36
Rot. Bonds2

About 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene

2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 70384271) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID70384271
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(=O)C1NC(C(=O)O)CS1.c1cc2cc-2c1
InChIInChI=1S/C6H9NO3S.C6H4/c1-3(8)5-7-4(2-11-5)6(9)10;1-2-5-4-6(5)3-1/h4-5,7H,2H2,1H3,(H,9,10);1-4H
InChIKeySAUWYSQHPJRIFR-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 70384271) is 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is CC(=O)C1NC(C(=O)O)CS1.c1cc2cc-2c1.
What is the InChIKey of 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is SAUWYSQHPJRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S.C6H4/c1-3(8)5-7-4(2-11-5)6(9)10;1-2-5-4-6(5)3-1/h4-5,7H,2H2,1H3,(H,9,10);1-4H.
What are the key properties of 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene?
2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 251.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1,3-thiazolidine-4-carboxylic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 70384271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).