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

C16H17N3OS — CID 3237346

IUPAC3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)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
InChIKeyTWVRKYZBBYRSFS-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.96
Rot. Bonds2

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

3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 3237346) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 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 Name3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID3237346
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)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
InChIKeyTWVRKYZBBYRSFS-UHFFFAOYSA-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

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Related Compounds

(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-thiazol-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511110
3-(4-chlorophenyl)-2-(1,3-thiazol-2-yl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3242175
3-(4-fluorophenyl)-2-(1,3-thiazol-2-yl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3242792
3-phenyl-2-(1,3-thiazol-2-yl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3243726
2-phenyl-2-(1-pyrrolidinyl)-N-(1,3-thiazol-2-yl)acetamide
CID 5168984
N-Benzyl-N-cyclopentylcarbamoylmethyl-N'-thiazol-2-yl-succinamide
CID 3205404
3-pyridin-3-yl-2-(1,3-thiazol-2-yl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3235763
3-(4-methylphenyl)-2-(1,3-thiazol-2-yl)hexahydro-1H-pyrrolo[1,2-c]imidazol-1-one
CID 3244326
3-(2-methylphenyl)-2-(2-thiazolyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 4393950
N-Benzyl-N-[(1,1-dimethyl-propylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205576
3-(2-chloro-6-fluorophenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 3510010
3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 3510012

Frequently Asked Questions

What is the IUPAC name of 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 3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 3237346) is 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 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 3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is Cc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)c1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 3-(3-methylphenyl)-2-(1,3-thiazol-2-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
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 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 3237346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).