(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

C20H16BrNO5S — CID 46611627

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCc3cc4c(cc3Br)OCCO4)cs2)cc1
InChIInChI=1S/C20H16BrNO5S/c1-24-14-4-2-12(3-5-14)19-22-16(11-28-19)20(23)27-10-13-8-17-18(9-15(13)21)26-7-6-25-17/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeySEHUHFVIWWSXSL-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.71
Rot. Bonds5

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46611627) has the molecular formula C20H16BrNO5S and a molecular weight of 462.32 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID46611627
Molecular FormulaC20H16BrNO5S
Molecular Weight462.32 g/mol
Exact Mass460.99
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCc3cc4c(cc3Br)OCCO4)cs2)cc1
InChIInChI=1S/C20H16BrNO5S/c1-24-14-4-2-12(3-5-14)19-22-16(11-28-19)20(23)27-10-13-8-17-18(9-15(13)21)26-7-6-25-17/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeySEHUHFVIWWSXSL-UHFFFAOYSA-N
XLogP4.71
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-bromophenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135775
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135231
(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842
ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
CID 115422134
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(2-ethoxyphenyl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135787
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
2-ethoxyethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 86914535
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7560962
(2-propyl-1,3-thiazol-4-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 55570949
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
2-(1-methylpyrazol-4-yl)ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 75421140

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate (CID 46611627) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCc3cc4c(cc3Br)OCCO4)cs2)cc1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SEHUHFVIWWSXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO5S/c1-24-14-4-2-12(3-5-14)19-22-16(11-28-19)20(23)27-10-13-8-17-18(9-15(13)21)26-7-6-25-17/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 462.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46611627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).