2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C20H17NO4S — CID 43015733

IUPAC2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC2COc3ccccc3O2)s1
InChIInChI=1S/C20H17NO4S/c1-13-21-18(14-7-3-2-4-8-14)19(26-13)20(22)24-12-15-11-23-16-9-5-6-10-17(16)25-15/h2-10,15H,11-12H2,1H3
InChIKeyXJAHMAFQRILKCF-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.12
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 43015733) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID43015733
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)OCC2COc3ccccc3O2)s1
InChIInChI=1S/C20H17NO4S/c1-13-21-18(14-7-3-2-4-8-14)19(26-13)20(22)24-12-15-11-23-16-9-5-6-10-17(16)25-15/h2-10,15H,11-12H2,1H3
InChIKeyXJAHMAFQRILKCF-UHFFFAOYSA-N
XLogP4.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 8008533
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 39996426
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 2,6-difluorobenzoate
CID 2315526
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617430
[2-(2-chlorophenyl)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617882
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617729
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 11930373
[2-oxo-2-(propylamino)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617909
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 43015733) is 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)OCC2COc3ccccc3O2)s1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is XJAHMAFQRILKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-13-21-18(14-7-3-2-4-8-14)19(26-13)20(22)24-12-15-11-23-16-9-5-6-10-17(16)25-15/h2-10,15H,11-12H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 43015733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).