2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione

C24H20N4O5S — CID 130471716

IUPAC2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(N=S6(=O)CCOCC6)ccc(c45)C3=O)cc21
InChIInChI=1S/C24H20N4O5S/c1-27-20-13-14(5-7-19(20)25-24(27)31)28-22(29)16-4-2-3-15-18(8-6-17(21(15)16)23(28)30)26-34(32)11-9-33-10-12-34/h2-8,13H,9-12H2,1H3,(H,25,31)
InChIKeyGAWNNNOAVNEBBX-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.95
Rot. Bonds2

About 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione

2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione (PubChem CID 130471716) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione
PubChem CID130471716
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(N=S6(=O)CCOCC6)ccc(c45)C3=O)cc21
InChIInChI=1S/C24H20N4O5S/c1-27-20-13-14(5-7-19(20)25-24(27)31)28-22(29)16-4-2-3-15-18(8-6-17(21(15)16)23(28)30)26-34(32)11-9-33-10-12-34/h2-8,13H,9-12H2,1H3,(H,25,31)
InChIKeyGAWNNNOAVNEBBX-UHFFFAOYSA-N
XLogP2.95
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione (CID 130471716) is 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione is Cn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(N=S6(=O)CCOCC6)ccc(c45)C3=O)cc21.
What is the InChIKey of 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is GAWNNNOAVNEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-27-20-13-14(5-7-19(20)25-24(27)31)28-22(29)16-4-2-3-15-18(8-6-17(21(15)16)23(28)30)26-34(32)11-9-33-10-12-34/h2-8,13H,9-12H2,1H3,(H,25,31).
What are the key properties of 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione?
2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 476.51 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).