(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H17N3O4S2 — CID 57123105

IUPAC(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C1NCCS1)C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-11(2)12(10(18)19,15-6(16)5-7(15)21-11)14-8(17)9-13-3-4-20-9/h7,9,13H,3-5H2,1-2H3,(H,14,17)(H,18,19)/t7-,9?,12+/m1/s1
InChIKeyWKVMPQYPYQMZFJ-ZARBTTCQSA-N
MW331.42 g/mol
LogP-0.37
Rot. Bonds3

About (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57123105) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57123105
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C1NCCS1)C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-11(2)12(10(18)19,15-6(16)5-7(15)21-11)14-8(17)9-13-3-4-20-9/h7,9,13H,3-5H2,1-2H3,(H,14,17)(H,18,19)/t7-,9?,12+/m1/s1
InChIKeyWKVMPQYPYQMZFJ-ZARBTTCQSA-N
XLogP-0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57123105) is (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C1NCCS1)C(=O)O.
What is the InChIKey of (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WKVMPQYPYQMZFJ-ZARBTTCQSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-11(2)12(10(18)19,15-6(16)5-7(15)21-11)14-8(17)9-13-3-4-20-9/h7,9,13H,3-5H2,1-2H3,(H,14,17)(H,18,19)/t7-,9?,12+/m1/s1.
What are the key properties of (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57123105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).