(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

C7H10N2O3S — CID 99943676

IUPAC(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESN[C@H]1C[C@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C7H10N2O3S/c8-3-1-5-9(6(3)10)4(2-13-5)7(11)12/h3-5H,1-2,8H2,(H,11,12)/t3-,4-,5+/m0/s1
InChIKeyAAHBEMOPWWGUCA-VAYJURFESA-N
MW202.23 g/mol
LogP-0.93
Rot. Bonds1

About (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid

(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (PubChem CID 99943676) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
PubChem CID99943676
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
SMILESN[C@H]1C[C@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C7H10N2O3S/c8-3-1-5-9(6(3)10)4(2-13-5)7(11)12/h3-5H,1-2,8H2,(H,11,12)/t3-,4-,5+/m0/s1
InChIKeyAAHBEMOPWWGUCA-VAYJURFESA-N
XLogP-0.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The IUPAC name of (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid (CID 99943676) is (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid.
What is the SMILES notation for (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The canonical SMILES for (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is N[C@H]1C[C@H]2SC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
The InChIKey is AAHBEMOPWWGUCA-VAYJURFESA-N. The full InChI is InChI=1S/C7H10N2O3S/c8-3-1-5-9(6(3)10)4(2-13-5)7(11)12/h3-5H,1-2,8H2,(H,11,12)/t3-,4-,5+/m0/s1.
What are the key properties of (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid?
(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid has a molecular weight of 202.23 g/mol, XLogP of -0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid is sourced from PubChem (CID 99943676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).