(4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate

C18H12ClNO4S — CID 2821639

IUPAC(4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2
InChIKeyMVKZURMOBYUBHT-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.53
Rot. Bonds3

About (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate

(4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 2821639) has the molecular formula C18H12ClNO4S and a molecular weight of 373.82 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID2821639
Molecular FormulaC18H12ClNO4S
Molecular Weight373.82 g/mol
Exact Mass373.02
IUPAC Name(4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2
InChIKeyMVKZURMOBYUBHT-UHFFFAOYSA-N
XLogP4.53
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate (CID 2821639) is (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate is O=C(Oc1ccc(Cl)cc1)c1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is MVKZURMOBYUBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2.
What are the key properties of (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate?
(4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 373.82 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2821639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).