N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide

C25H30N4O7S2 — CID 136870403

IUPACN-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide
SMILESCOCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIInChI=1S/C25H30N4O7S2/c1-29(9-10-34-13-14-36-16-15-35-12-11-33-2)38(31,32)19-5-3-18(4-6-19)27-23-22-20(28-25(23)30)7-8-21-24(22)37-17-26-21/h3-8,17H,9-16H2,1-2H3,(H,27,28,30)
InChIKeyJGDDCTZLSJCXCG-UHFFFAOYSA-N
MW562.67 g/mol
LogP2.69
Rot. Bonds15

About N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide

N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide (PubChem CID 136870403) has the molecular formula C25H30N4O7S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide
PubChem CID136870403
Molecular FormulaC25H30N4O7S2
Molecular Weight562.67 g/mol
Exact Mass562.16
IUPAC NameN-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide
SMILESCOCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIInChI=1S/C25H30N4O7S2/c1-29(9-10-34-13-14-36-16-15-35-12-11-33-2)38(31,32)19-5-3-18(4-6-19)27-23-22-20(28-25(23)30)7-8-21-24(22)37-17-26-21/h3-8,17H,9-16H2,1-2H3,(H,27,28,30)
InChIKeyJGDDCTZLSJCXCG-UHFFFAOYSA-N
XLogP2.69
TPSA128.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide?
The IUPAC name of N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide (CID 136870403) is N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide?
The canonical SMILES for N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide is COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1.
What is the InChIKey of N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide?
The InChIKey is JGDDCTZLSJCXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7S2/c1-29(9-10-34-13-14-36-16-15-35-12-11-33-2)38(31,32)19-5-3-18(4-6-19)27-23-22-20(28-25(23)30)7-8-21-24(22)37-17-26-21/h3-8,17H,9-16H2,1-2H3,(H,27,28,30).
What are the key properties of N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide?
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide has a molecular weight of 562.67 g/mol, XLogP of 2.69, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-methyl-4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 136870403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).