(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C18H15N3O3S2 — CID 139692462

IUPAC(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESO=C1[C@@H]2CSC(c3ccccc3)N2C(=S)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3S2/c22-16-15-11-26-17(13-4-2-1-3-5-13)20(15)18(25)19(16)10-12-6-8-14(9-7-12)21(23)24/h1-9,15,17H,10-11H2/t15-,17?/m0/s1
InChIKeyZVQNAFYDHGSEOS-MYJWUSKBSA-N
MW385.47 g/mol
LogP3.34
Rot. Bonds4

About (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 139692462) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID139692462
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESO=C1[C@@H]2CSC(c3ccccc3)N2C(=S)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3S2/c22-16-15-11-26-17(13-4-2-1-3-5-13)20(15)18(25)19(16)10-12-6-8-14(9-7-12)21(23)24/h1-9,15,17H,10-11H2/t15-,17?/m0/s1
InChIKeyZVQNAFYDHGSEOS-MYJWUSKBSA-N
XLogP3.34
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 67924893
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
CID 67924901
(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7335199
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
(7aR)-3,6-diphenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 59885924
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
(7aR)-3-phenyl-6-trimethylsilyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 67924883
(7aR)-3,6-bis(4-chlorophenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 17385931

Frequently Asked Questions

What is the IUPAC name of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 139692462) is (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is O=C1[C@@H]2CSC(c3ccccc3)N2C(=S)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is ZVQNAFYDHGSEOS-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-16-15-11-26-17(13-4-2-1-3-5-13)20(15)18(25)19(16)10-12-6-8-14(9-7-12)21(23)24/h1-9,15,17H,10-11H2/t15-,17?/m0/s1.
What are the key properties of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 385.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 139692462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).