(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C14H19N3O2S — CID 129367202

IUPAC(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)(C)c1nc(CN2C(=O)[C@H]3CCCN3C2=O)cs1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12-15-9(8-20-12)7-17-11(18)10-5-4-6-16(10)13(17)19/h8,10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyWZQBGHSQUIRXRV-SNVBAGLBSA-N
MW293.39 g/mol
LogP2.37
Rot. Bonds2

About (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 129367202) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID129367202
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)(C)c1nc(CN2C(=O)[C@H]3CCCN3C2=O)cs1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)12-15-9(8-20-12)7-17-11(18)10-5-4-6-16(10)13(17)19/h8,10H,4-7H2,1-3H3/t10-/m1/s1
InChIKeyWZQBGHSQUIRXRV-SNVBAGLBSA-N
XLogP2.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 129367202) is (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CC(C)(C)c1nc(CN2C(=O)[C@H]3CCCN3C2=O)cs1.
What is the InChIKey of (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WZQBGHSQUIRXRV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)12-15-9(8-20-12)7-17-11(18)10-5-4-6-16(10)13(17)19/h8,10H,4-7H2,1-3H3/t10-/m1/s1.
What are the key properties of (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 293.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 129367202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).