[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C22H22N4O7S — CID 4855987

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H22N4O7S/c1-30-18-11-14(5-6-17(18)32-13-20(28)26-7-9-31-10-8-26)22(29)33-12-19(27)23-15-3-2-4-16-21(15)25-34-24-16/h2-6,11H,7-10,12-13H2,1H3,(H,23,27)
InChIKeyIEINGEBSSYNCOI-UHFFFAOYSA-N
MW486.51 g/mol
LogP1.73
Rot. Bonds8

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 4855987) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
PubChem CID4855987
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C22H22N4O7S/c1-30-18-11-14(5-6-17(18)32-13-20(28)26-7-9-31-10-8-26)22(29)33-12-19(27)23-15-3-2-4-16-21(15)25-34-24-16/h2-6,11H,7-10,12-13H2,1H3,(H,23,27)
InChIKeyIEINGEBSSYNCOI-UHFFFAOYSA-N
XLogP1.73
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42979562
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 29387393
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890
(3-methoxyphenyl)methyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 16569033
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-(2-phenylphenyl)benzamide
CID 4876101
(4-bromophenyl)methyl 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 25440659
[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7277925
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 42981055
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501974

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 4855987) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is COc1cc(C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The InChIKey is IEINGEBSSYNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-30-18-11-14(5-6-17(18)32-13-20(28)26-7-9-31-10-8-26)22(29)33-12-19(27)23-15-3-2-4-16-21(15)25-34-24-16/h2-6,11H,7-10,12-13H2,1H3,(H,23,27).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 486.51 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 4855987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).