(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione

C13H13N3O4S — CID 67924893

IUPAC(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESCC1SC[C@H]2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C(=O)N12
InChIInChI=1S/C13H13N3O4S/c1-8-15-11(7-21-8)12(17)14(13(15)18)6-9-2-4-10(5-3-9)16(19)20/h2-5,8,11H,6-7H2,1H3/t8?,11-/m0/s1
InChIKeyGWEYQPUGWXDDQG-LYNSQETBSA-N
MW307.33 g/mol
LogP1.82
Rot. Bonds3

About (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione

(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (PubChem CID 67924893) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.

Molecular Properties

Compound Name(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
PubChem CID67924893
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESCC1SC[C@H]2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C(=O)N12
InChIInChI=1S/C13H13N3O4S/c1-8-15-11(7-21-8)12(17)14(13(15)18)6-9-2-4-10(5-3-9)16(19)20/h2-5,8,11H,6-7H2,1H3/t8?,11-/m0/s1
InChIKeyGWEYQPUGWXDDQG-LYNSQETBSA-N
XLogP1.82
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 139692462
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
CID 67924901
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975840
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 7800254
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11906360
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
CID 98108756
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077

Frequently Asked Questions

What is the IUPAC name of (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The IUPAC name of (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (CID 67924893) is (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.
What is the SMILES notation for (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The canonical SMILES for (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is CC1SC[C@H]2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C(=O)N12.
What is the InChIKey of (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The InChIKey is GWEYQPUGWXDDQG-LYNSQETBSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-15-11(7-21-8)12(17)14(13(15)18)6-9-2-4-10(5-3-9)16(19)20/h2-5,8,11H,6-7H2,1H3/t8?,11-/m0/s1.
What are the key properties of (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione has a molecular weight of 307.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is sourced from PubChem (CID 67924893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).