2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H19N3O6S — CID 6738055

IUPAC2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cccc(OCCOc2ccc([N+](=O)[O-])cc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C25H19N3O6S/c1-32-18-5-4-6-19(15-18)33-11-12-34-22-10-9-17(28(30)31)13-16(22)14-23-24(29)27-21-8-3-2-7-20(21)26-25(27)35-23/h2-10,13-15H,11-12H2,1H3
InChIKeyVXFCJZIIAMOMQS-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.83
Rot. Bonds8

About 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 6738055) has the molecular formula C25H19N3O6S and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID6738055
Molecular FormulaC25H19N3O6S
Molecular Weight489.51 g/mol
Exact Mass489.10
IUPAC Name2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cccc(OCCOc2ccc([N+](=O)[O-])cc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C25H19N3O6S/c1-32-18-5-4-6-19(15-18)33-11-12-34-22-10-9-17(28(30)31)13-16(22)14-23-24(29)27-21-8-3-2-7-20(21)26-25(27)35-23/h2-10,13-15H,11-12H2,1H3
InChIKeyVXFCJZIIAMOMQS-UHFFFAOYSA-N
XLogP3.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 6738055) is 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cccc(OCCOc2ccc([N+](=O)[O-])cc2C=c2sc3nc4ccccc4n3c2=O)c1.
What is the InChIKey of 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is VXFCJZIIAMOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6S/c1-32-18-5-4-6-19(15-18)33-11-12-34-22-10-9-17(28(30)31)13-16(22)14-23-24(29)27-21-8-3-2-7-20(21)26-25(27)35-23/h2-10,13-15H,11-12H2,1H3.
What are the key properties of 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 489.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 6738055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).