2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C23H26N3O3S+ — CID 8717941

IUPAC2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1cc2ccccc2o1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C23H25N3O3S/c1-4-25(5-2)13-14-26(22(27)19-15-16-9-6-7-10-17(16)29-19)23-24-21-18(28-3)11-8-12-20(21)30-23/h6-12,15H,4-5,13-14H2,1-3H3/p+1
InChIKeyVMBBOAVMPCXDQP-UHFFFAOYSA-O
MW424.55 g/mol
LogP3.62
Rot. Bonds8

About 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 8717941) has the molecular formula C23H26N3O3S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID8717941
Molecular FormulaC23H26N3O3S+
Molecular Weight424.55 g/mol
Exact Mass424.17
IUPAC Name2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1cc2ccccc2o1)c1nc2c(OC)cccc2s1
InChIInChI=1S/C23H25N3O3S/c1-4-25(5-2)13-14-26(22(27)19-15-16-9-6-7-10-17(16)29-19)23-24-21-18(28-3)11-8-12-20(21)30-23/h6-12,15H,4-5,13-14H2,1-3H3/p+1
InChIKeyVMBBOAVMPCXDQP-UHFFFAOYSA-O
XLogP3.62
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
2-[(3-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511530
N-[2-(dimethylamino)ethyl]-7-ethoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888163
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871
2-[benzoyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511992
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
CID 44916510
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507963
N-(4-ethoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(2-pyrazol-1-ylethyl)-1-benzofuran-2-carboxamide
CID 30461854
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7915812
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 41346632
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916080

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 8717941) is 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1cc2ccccc2o1)c1nc2c(OC)cccc2s1.
What is the InChIKey of 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is VMBBOAVMPCXDQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O3S/c1-4-25(5-2)13-14-26(22(27)19-15-16-9-6-7-10-17(16)29-19)23-24-21-18(28-3)11-8-12-20(21)30-23/h6-12,15H,4-5,13-14H2,1-3H3/p+1.
What are the key properties of 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 424.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-2-carbonyl-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 8717941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).