1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione

C27H19ClN4O2S — CID 4793607

IUPAC1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione
SMILESO=c1c(=O)n(Cc2c(-c3ccccc3)nc3sccn23)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C27H19ClN4O2S/c28-20-11-12-21-22(15-20)32(26(34)25(33)31(21)16-18-7-3-1-4-8-18)17-23-24(19-9-5-2-6-10-19)29-27-30(23)13-14-35-27/h1-15H,16-17H2
InChIKeyKOTGTVUWHQPHRD-UHFFFAOYSA-N
MW499.00 g/mol
LogP5.29
Rot. Bonds5

About 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione

1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione (PubChem CID 4793607) has the molecular formula C27H19ClN4O2S and a molecular weight of 499.00 g/mol. Its IUPAC name is 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione
PubChem CID4793607
Molecular FormulaC27H19ClN4O2S
Molecular Weight499.00 g/mol
Exact Mass498.09
IUPAC Name1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione
SMILESO=c1c(=O)n(Cc2c(-c3ccccc3)nc3sccn23)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C27H19ClN4O2S/c28-20-11-12-21-22(15-20)32(26(34)25(33)31(21)16-18-7-3-1-4-8-18)17-23-24(19-9-5-2-6-10-19)29-27-30(23)13-14-35-27/h1-15H,16-17H2
InChIKeyKOTGTVUWHQPHRD-UHFFFAOYSA-N
XLogP5.29
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.00
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione?
The IUPAC name of 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione (CID 4793607) is 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione?
The canonical SMILES for 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione is O=c1c(=O)n(Cc2c(-c3ccccc3)nc3sccn23)c2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione?
The InChIKey is KOTGTVUWHQPHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O2S/c28-20-11-12-21-22(15-20)32(26(34)25(33)31(21)16-18-7-3-1-4-8-18)17-23-24(19-9-5-2-6-10-19)29-27-30(23)13-14-35-27/h1-15H,16-17H2.
What are the key properties of 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione?
1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione has a molecular weight of 499.00 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-4-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 4793607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).