(3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C16H17N3OS — CID 71686309

IUPAC(3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1cccc([C@H]2N(c3nccs3)C(=O)[C@@H]3CCCN32)c1
InChIInChI=1S/C16H17N3OS/c1-11-4-2-5-12(10-11)14-18-8-3-6-13(18)15(20)19(14)16-17-7-9-21-16/h2,4-5,7,9-10,13-14H,3,6,8H2,1H3/t13-,14+/m0/s1
InChIKeyTWVRKYZBBYRSFS-UONOGXRCSA-N
MW299.40 g/mol
LogP2.96
Rot. Bonds2

About (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686309) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686309
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name(3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1cccc([C@H]2N(c3nccs3)C(=O)[C@@H]3CCCN32)c1
InChIInChI=1S/C16H17N3OS/c1-11-4-2-5-12(10-11)14-18-8-3-6-13(18)15(20)19(14)16-17-7-9-21-16/h2,4-5,7,9-10,13-14H,3,6,8H2,1H3/t13-,14+/m0/s1
InChIKeyTWVRKYZBBYRSFS-UONOGXRCSA-N
XLogP2.96
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686309) is (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is Cc1cccc([C@H]2N(c3nccs3)C(=O)[C@@H]3CCCN32)c1.
What is the InChIKey of (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is TWVRKYZBBYRSFS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-4-2-5-12(10-11)14-18-8-3-6-13(18)15(20)19(14)16-17-7-9-21-16/h2,4-5,7,9-10,13-14H,3,6,8H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 299.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).