(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

C7H10ClN3OS — CID 11715517

IUPAC(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@@H](N)C(=O)N12
InChIInChI=1S/C7H9N3OS.ClH/c8-2-4-3-12-6-1-5(9)7(11)10(4)6;/h4-6H,1,3,9H2;1H/t4-,5-,6+;/m1./s1
InChIKeyZRKXDOHWWFIBHM-JMWSHJPJSA-N
MW219.70 g/mol
LogP-0.07
Rot. Bonds

About (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride

(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 11715517) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID11715517
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC Name(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@@H](N)C(=O)N12
InChIInChI=1S/C7H9N3OS.ClH/c8-2-4-3-12-6-1-5(9)7(11)10(4)6;/h4-6H,1,3,9H2;1H/t4-,5-,6+;/m1./s1
InChIKeyZRKXDOHWWFIBHM-JMWSHJPJSA-N
XLogP-0.07
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 11715517) is (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CS[C@H]2C[C@@H](N)C(=O)N12.
What is the InChIKey of (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is ZRKXDOHWWFIBHM-JMWSHJPJSA-N. The full InChI is InChI=1S/C7H9N3OS.ClH/c8-2-4-3-12-6-1-5(9)7(11)10(4)6;/h4-6H,1,3,9H2;1H/t4-,5-,6+;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
(3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 219.70 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11715517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).