6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione

C29H24N8O4S — CID 166628759

IUPAC6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESCO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nc4ccccc4[nH]2)C3=O)CC1)c1csc(N)n1
InChIInChI=1S/C29H24N8O4S/c1-41-34-24(21-15-42-28(30)31-21)27(40)36-13-11-35(12-14-36)22-10-9-18-23-16(22)5-4-6-17(23)25(38)37(26(18)39)29-32-19-7-2-3-8-20(19)33-29/h2-10,15H,11-14H2,1H3,(H2,30,31)(H,32,33)/b34-24-
InChIKeyCNUPSFPRUDAXBT-BCJTWVECSA-N
MW580.63 g/mol
LogP3.25
Rot. Bonds5

About 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione

6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 166628759) has the molecular formula C29H24N8O4S and a molecular weight of 580.63 g/mol. Its IUPAC name is 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID166628759
Molecular FormulaC29H24N8O4S
Molecular Weight580.63 g/mol
Exact Mass580.16
IUPAC Name6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESCO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nc4ccccc4[nH]2)C3=O)CC1)c1csc(N)n1
InChIInChI=1S/C29H24N8O4S/c1-41-34-24(21-15-42-28(30)31-21)27(40)36-13-11-35(12-14-36)22-10-9-18-23-16(22)5-4-6-17(23)25(38)37(26(18)39)29-32-19-7-2-3-8-20(19)33-29/h2-10,15H,11-14H2,1H3,(H2,30,31)(H,32,33)/b34-24-
InChIKeyCNUPSFPRUDAXBT-BCJTWVECSA-N
XLogP3.25
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione (CID 166628759) is 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione is CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nc4ccccc4[nH]2)C3=O)CC1)c1csc(N)n1.
What is the InChIKey of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is CNUPSFPRUDAXBT-BCJTWVECSA-N. The full InChI is InChI=1S/C29H24N8O4S/c1-41-34-24(21-15-42-28(30)31-21)27(40)36-13-11-35(12-14-36)22-10-9-18-23-16(22)5-4-6-17(23)25(38)37(26(18)39)29-32-19-7-2-3-8-20(19)33-29/h2-10,15H,11-14H2,1H3,(H2,30,31)(H,32,33)/b34-24-.
What are the key properties of 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione?
6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 580.63 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]piperazin-1-yl]-2-(1H-benzimidazol-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 166628759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).