[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C27H23N3O8S2 — CID 2095145

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)n2)cc1
InChIInChI=1S/C27H23N3O8S2/c1-35-20-8-4-17(5-9-20)22-16-39-27(28-22)29-25(31)15-38-26(32)18-2-6-19(7-3-18)30-40(33,34)21-10-11-23-24(14-21)37-13-12-36-23/h2-11,14,16,30H,12-13,15H2,1H3,(H,28,29,31)
InChIKeyBGLQUPFLXKJUDQ-UHFFFAOYSA-N
MW581.63 g/mol
LogP4.19
Rot. Bonds9

About [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 2095145) has the molecular formula C27H23N3O8S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID2095145
Molecular FormulaC27H23N3O8S2
Molecular Weight581.63 g/mol
Exact Mass581.09
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCOc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)n2)cc1
InChIInChI=1S/C27H23N3O8S2/c1-35-20-8-4-17(5-9-20)22-16-39-27(28-22)29-25(31)15-38-26(32)18-2-6-19(7-3-18)30-40(33,34)21-10-11-23-24(14-21)37-13-12-36-23/h2-11,14,16,30H,12-13,15H2,1H3,(H,28,29,31)
InChIKeyBGLQUPFLXKJUDQ-UHFFFAOYSA-N
XLogP4.19
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2501062
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488704
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783695
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 2095145) is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is BGLQUPFLXKJUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O8S2/c1-35-20-8-4-17(5-9-20)22-16-39-27(28-22)29-25(31)15-38-26(32)18-2-6-19(7-3-18)30-40(33,34)21-10-11-23-24(14-21)37-13-12-36-23/h2-11,14,16,30H,12-13,15H2,1H3,(H,28,29,31).
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 581.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 2095145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).