1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C16H11NO5S — CID 43055786

IUPAC1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1sc(-c2ccco2)nc1C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5S/c1-9-14(17-15(23-9)12-3-2-6-19-12)16(18)22-10-4-5-11-13(7-10)21-8-20-11/h2-7H,8H2,1H3
InChIKeyVXZNFROOIBIGFN-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.66
Rot. Bonds3

About 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 43055786) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID43055786
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1sc(-c2ccco2)nc1C(=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5S/c1-9-14(17-15(23-9)12-3-2-6-19-12)16(18)22-10-4-5-11-13(7-10)21-8-20-11/h2-7H,8H2,1H3
InChIKeyVXZNFROOIBIGFN-UHFFFAOYSA-N
XLogP3.66
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 112725402
2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbohydrazide
CID 43244788
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568325
4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole
CID 5303616
2-(furan-2-yl)-N-(2-methoxyethoxy)-5-methyl-1,3-thiazole-4-carboxamide
CID 79676397
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 55572070
[2-(furan-2-yl)-5-methyl-1,3-thiazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 43417508
N-cyclobutyl-2-(furan-2-yl)-N-(2-hydroxyethyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 102684339
N-(3-amino-2-methylpropyl)-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 119997754
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
2-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]-propylamino]acetic acid
CID 61012772
2-(furan-2-yl)-5-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 78956621

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 43055786) is 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is Cc1sc(-c2ccco2)nc1C(=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is VXZNFROOIBIGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c1-9-14(17-15(23-9)12-3-2-6-19-12)16(18)22-10-4-5-11-13(7-10)21-8-20-11/h2-7H,8H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 43055786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).