(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

C11H17N3OS — CID 45273409

IUPAC(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC[C@H](C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C11H17N3OS/c1-3-7(2)11(13)4-9-14(10(11)15)8(5-12)6-16-9/h7-9H,3-4,6,13H2,1-2H3/t7-,8+,9-,11-/m0/s1
InChIKeySVTPKDSKXXOAAJ-DKIAZLNASA-N
MW239.34 g/mol
LogP0.93
Rot. Bonds2

About (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile

(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (PubChem CID 45273409) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.

Molecular Properties

Compound Name(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
PubChem CID45273409
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile
SMILESCC[C@H](C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C11H17N3OS/c1-3-7(2)11(13)4-9-14(10(11)15)8(5-12)6-16-9/h7-9H,3-4,6,13H2,1-2H3/t7-,8+,9-,11-/m0/s1
InChIKeySVTPKDSKXXOAAJ-DKIAZLNASA-N
XLogP0.93
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The IUPAC name of (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile (CID 45273409) is (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile.
What is the SMILES notation for (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The canonical SMILES for (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is CC[C@H](C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
The InChIKey is SVTPKDSKXXOAAJ-DKIAZLNASA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-7(2)11(13)4-9-14(10(11)15)8(5-12)6-16-9/h7-9H,3-4,6,13H2,1-2H3/t7-,8+,9-,11-/m0/s1.
What are the key properties of (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile?
(3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile has a molecular weight of 239.34 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-amino-6-[(2S)-butan-2-yl]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonitrile is sourced from PubChem (CID 45273409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).