[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H19ClN2O6S — CID 55367348

IUPAC[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Cl)c3c(c2)OCCO3)cs1
InChIInChI=1S/C22H19ClN2O6S/c1-28-17-5-3-2-4-16(17)25-19(26)10-20-24-14(12-32-20)11-31-22(27)13-8-15(23)21-18(9-13)29-6-7-30-21/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,25,26)
InChIKeyIUDNCXPQJDFQAM-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.11
Rot. Bonds7

About [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55367348) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID55367348
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Cl)c3c(c2)OCCO3)cs1
InChIInChI=1S/C22H19ClN2O6S/c1-28-17-5-3-2-4-16(17)25-19(26)10-20-24-14(12-32-20)11-31-22(27)13-8-15(23)21-18(9-13)29-6-7-30-21/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,25,26)
InChIKeyIUDNCXPQJDFQAM-UHFFFAOYSA-N
XLogP4.11
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33420129
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
CID 55425828
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737535
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358892
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
CID 55373574
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 43320061
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 2650639
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 55391377
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]thiophene-2-carboxylate
CID 16575035

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55367348) is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Cl)c3c(c2)OCCO3)cs1.
What is the InChIKey of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is IUDNCXPQJDFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-28-17-5-3-2-4-16(17)25-19(26)10-20-24-14(12-32-20)11-31-22(27)13-8-15(23)21-18(9-13)29-6-7-30-21/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,25,26).
What are the key properties of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 474.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55367348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).