(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate

C20H15ClFNO4S — CID 18276287

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H15ClFNO4S/c21-16-7-12(8-17-19(16)26-6-5-25-17)10-27-18(24)9-15-11-28-20(23-15)13-1-3-14(22)4-2-13/h1-4,7-8,11H,5-6,9-10H2
InChIKeyWZOVRRXXZBEDGX-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.66
Rot. Bonds5

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 18276287) has the molecular formula C20H15ClFNO4S and a molecular weight of 419.86 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID18276287
Molecular FormulaC20H15ClFNO4S
Molecular Weight419.86 g/mol
Exact Mass419.04
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)OCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H15ClFNO4S/c21-16-7-12(8-17-19(16)26-6-5-25-17)10-27-18(24)9-15-11-28-20(23-15)13-1-3-14(22)4-2-13/h1-4,7-8,11H,5-6,9-10H2
InChIKeyWZOVRRXXZBEDGX-UHFFFAOYSA-N
XLogP4.66
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78864681
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 78867431
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78867437
(3-carbamoylphenyl)methyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55634262
benzyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 18271955
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 76870735
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630608
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate (CID 18276287) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate is O=C(Cc1csc(-c2ccc(F)cc2)n1)OCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is WZOVRRXXZBEDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO4S/c21-16-7-12(8-17-19(16)26-6-5-25-17)10-27-18(24)9-15-11-28-20(23-15)13-1-3-14(22)4-2-13/h1-4,7-8,11H,5-6,9-10H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 419.86 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18276287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).