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

C17H13N3O4S — CID 7335199

IUPAC(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESO=C1[C@@H]2CS[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)N1c1ccccc1
InChIInChI=1S/C17H13N3O4S/c21-15-14-10-25-16(11-5-4-8-13(9-11)20(23)24)19(14)17(22)18(15)12-6-2-1-3-7-12/h1-9,14,16H,10H2/t14-,16+/m0/s1
InChIKeyYEXZUMZTRJYDKP-GOEBONIOSA-N
MW355.38 g/mol
LogP3.18
Rot. Bonds3

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

(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (PubChem CID 7335199) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
PubChem CID7335199
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESO=C1[C@@H]2CS[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)N1c1ccccc1
InChIInChI=1S/C17H13N3O4S/c21-15-14-10-25-16(11-5-4-8-13(9-11)20(23)24)19(14)17(22)18(15)12-6-2-1-3-7-12/h1-9,14,16H,10H2/t14-,16+/m0/s1
InChIKeyYEXZUMZTRJYDKP-GOEBONIOSA-N
XLogP3.18
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.18
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)-3,6-diphenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 59885924
(3S,7aR)-6-(4-methoxyphenyl)-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7732332
(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 5294597
(3R,7aS)-6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7268934
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 139692462
(3S,7aR)-3-(4-methoxyphenyl)-6-(3-methylphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7333526
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
CID 102287574
(7aR)-3-phenyl-6-trimethylsilyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 67924883
(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 98142772
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The IUPAC name of (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (CID 7335199) is (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.
What is the SMILES notation for (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The canonical SMILES for (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is O=C1[C@@H]2CS[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)N1c1ccccc1.
What is the InChIKey of (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The InChIKey is YEXZUMZTRJYDKP-GOEBONIOSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-15-14-10-25-16(11-5-4-8-13(9-11)20(23)24)19(14)17(22)18(15)12-6-2-1-3-7-12/h1-9,14,16H,10H2/t14-,16+/m0/s1.
What are the key properties of (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione has a molecular weight of 355.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is sourced from PubChem (CID 7335199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).