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

C17H10FNO4S — CID 9044131

IUPAC1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H10FNO4S/c18-11-3-1-10(2-4-11)16-19-13(8-24-16)17(20)23-12-5-6-14-15(7-12)22-9-21-14/h1-8H,9H2
InChIKeyRPVOJKDZQCAIRD-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.90
Rot. Bonds3

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

1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 9044131) has the molecular formula C17H10FNO4S and a molecular weight of 343.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID9044131
Molecular FormulaC17H10FNO4S
Molecular Weight343.34 g/mol
Exact Mass343.03
IUPAC Name1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H10FNO4S/c18-11-3-1-10(2-4-11)16-19-13(8-24-16)17(20)23-12-5-6-14-15(7-12)22-9-21-14/h1-8H,9H2
InChIKeyRPVOJKDZQCAIRD-UHFFFAOYSA-N
XLogP3.90
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
1,3-benzodioxol-5-yl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 8766342
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55392818
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-prop-2-enoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42865772
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-(1,3-benzodioxol-5-yl)-N-methyl-N-phenylmethoxy-1,3-thiazole-4-carboxamide
CID 99702126
(2R)-3-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-2-cyano-N-methyl-3-oxopropanamide
CID 98130250
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611627
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135820

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 9044131) is 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is O=C(Oc1ccc2c(c1)OCO2)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RPVOJKDZQCAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO4S/c18-11-3-1-10(2-4-11)16-19-13(8-24-16)17(20)23-12-5-6-14-15(7-12)22-9-21-14/h1-8H,9H2.
What are the key properties of 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9044131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).