(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate

C20H17ClN2O4S — CID 16562450

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCO2)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C20H17ClN2O4S/c21-15-8-14(9-17-18(15)26-7-6-25-17)11-27-19(24)16-12-28-20(23-16)22-10-13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,22,23)
InChIKeyVHXQFQDKJVOEJX-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.54
Rot. Bonds6

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16562450) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID16562450
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCO2)c1csc(NCc2ccccc2)n1
InChIInChI=1S/C20H17ClN2O4S/c21-15-8-14(9-17-18(15)26-7-6-25-17)11-27-19(24)16-12-28-20(23-16)22-10-13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,22,23)
InChIKeyVHXQFQDKJVOEJX-UHFFFAOYSA-N
XLogP4.54
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957251
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoline-2-carboxylate
CID 9291598
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(2-morpholin-4-yl-2-oxoethyl) 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957322
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 55730559
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541994
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46697258
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
[2-(4-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957347
[2-(3-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7953436
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 16541990

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 16562450) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate is O=C(OCc1cc(Cl)c2c(c1)OCCO2)c1csc(NCc2ccccc2)n1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is VHXQFQDKJVOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c21-15-8-14(9-17-18(15)26-7-6-25-17)11-27-19(24)16-12-28-20(23-16)22-10-13-4-2-1-3-5-13/h1-5,8-9,12H,6-7,10-11H2,(H,22,23).
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 416.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16562450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).