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

C20H20N2O5S — CID 5294597

IUPAC(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESCOc1cc(C2SC[C@H]3C(=O)N(c4ccccc4)C(=O)N23)cc(OC)c1OC
InChIInChI=1S/C20H20N2O5S/c1-25-15-9-12(10-16(26-2)17(15)27-3)19-22-14(11-28-19)18(23)21(20(22)24)13-7-5-4-6-8-13/h4-10,14,19H,11H2,1-3H3/t14-,19?/m0/s1
InChIKeyNWDAALGFYWWTFO-KTQQKIMGSA-N
MW400.46 g/mol
LogP3.30
Rot. Bonds5

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

(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (PubChem CID 5294597) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.

Molecular Properties

Compound Name(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
PubChem CID5294597
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
SMILESCOc1cc(C2SC[C@H]3C(=O)N(c4ccccc4)C(=O)N23)cc(OC)c1OC
InChIInChI=1S/C20H20N2O5S/c1-25-15-9-12(10-16(26-2)17(15)27-3)19-22-14(11-28-19)18(23)21(20(22)24)13-7-5-4-6-8-13/h4-10,14,19H,11H2,1-3H3/t14-,19?/m0/s1
InChIKeyNWDAALGFYWWTFO-KTQQKIMGSA-N
XLogP3.30
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The IUPAC name of (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione (CID 5294597) is (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione.
What is the SMILES notation for (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The canonical SMILES for (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is COc1cc(C2SC[C@H]3C(=O)N(c4ccccc4)C(=O)N23)cc(OC)c1OC.
What is the InChIKey of (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
The InChIKey is NWDAALGFYWWTFO-KTQQKIMGSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-25-15-9-12(10-16(26-2)17(15)27-3)19-22-14(11-28-19)18(23)21(20(22)24)13-7-5-4-6-8-13/h4-10,14,19H,11H2,1-3H3/t14-,19?/m0/s1.
What are the key properties of (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione?
(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione has a molecular weight of 400.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione is sourced from PubChem (CID 5294597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).