3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide

C27H32N6O3S2 — CID 174229842

IUPAC3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCN(C)c1cccc2nc(CC(NS(=O)(=O)c3ccccc3)c3cccc(C(N)=NO)c3)sc12
InChIInChI=1S/C27H32N6O3S2/c1-32(2)15-16-33(3)24-14-8-13-22-26(24)37-25(29-22)18-23(19-9-7-10-20(17-19)27(28)30-34)31-38(35,36)21-11-5-4-6-12-21/h4-14,17,23,31,34H,15-16,18H2,1-3H3,(H2,28,30)
InChIKeyMKDWRJPQOUUWDI-UHFFFAOYSA-N
MW552.73 g/mol
LogP3.65
Rot. Bonds11

About 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide

3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 174229842) has the molecular formula C27H32N6O3S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID174229842
Molecular FormulaC27H32N6O3S2
Molecular Weight552.73 g/mol
Exact Mass552.20
IUPAC Name3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCN(C)c1cccc2nc(CC(NS(=O)(=O)c3ccccc3)c3cccc(C(N)=NO)c3)sc12
InChIInChI=1S/C27H32N6O3S2/c1-32(2)15-16-33(3)24-14-8-13-22-26(24)37-25(29-22)18-23(19-9-7-10-20(17-19)27(28)30-34)31-38(35,36)21-11-5-4-6-12-21/h4-14,17,23,31,34H,15-16,18H2,1-3H3,(H2,28,30)
InChIKeyMKDWRJPQOUUWDI-UHFFFAOYSA-N
XLogP3.65
TPSA124.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.73
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide (CID 174229842) is 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide is CN(C)CCN(C)c1cccc2nc(CC(NS(=O)(=O)c3ccccc3)c3cccc(C(N)=NO)c3)sc12.
What is the InChIKey of 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is MKDWRJPQOUUWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S2/c1-32(2)15-16-33(3)24-14-8-13-22-26(24)37-25(29-22)18-23(19-9-7-10-20(17-19)27(28)30-34)31-38(35,36)21-11-5-4-6-12-21/h4-14,17,23,31,34H,15-16,18H2,1-3H3,(H2,28,30).
What are the key properties of 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide?
3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 552.73 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 174229842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).