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

C14H16ClN3OS — CID 11688154

IUPAC(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C14H15N3OS.ClH/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10;/h1-5,11-12H,6-7,9,16H2;1H/t11-,12+,14-;/m1./s1
InChIKeyXKKPMKPDEWKVBA-LQDWTQKMSA-N
MW309.82 g/mol
LogP1.55
Rot. Bonds2

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

(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (PubChem CID 11688154) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
PubChem CID11688154
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C14H15N3OS.ClH/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10;/h1-5,11-12H,6-7,9,16H2;1H/t11-,12+,14-;/m1./s1
InChIKeyXKKPMKPDEWKVBA-LQDWTQKMSA-N
XLogP1.55
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The IUPAC name of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride (CID 11688154) is (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The canonical SMILES for (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12.
What is the InChIKey of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
The InChIKey is XKKPMKPDEWKVBA-LQDWTQKMSA-N. The full InChI is InChI=1S/C14H15N3OS.ClH/c15-8-11-9-19-12-7-14(16,13(18)17(11)12)6-10-4-2-1-3-5-10;/h1-5,11-12H,6-7,9,16H2;1H/t11-,12+,14-;/m1./s1.
What are the key properties of (3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride?
(3R,6R,7aS)-6-amino-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride has a molecular weight of 309.82 g/mol, XLogP of 1.55, 2 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-6-benzyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 11688154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).