(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate

C17H10ClN3O4S — CID 2821822

IUPAC(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1csc(COc2ccc3nonc3c2)n1
InChIInChI=1S/C17H10ClN3O4S/c18-10-1-3-11(4-2-10)24-17(22)15-9-26-16(19-15)8-23-12-5-6-13-14(7-12)21-25-20-13/h1-7,9H,8H2
InChIKeyFECGQTRAXILVMX-UHFFFAOYSA-N
MW387.80 g/mol
LogP4.13
Rot. Bonds5

About (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate

(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 2821822) has the molecular formula C17H10ClN3O4S and a molecular weight of 387.80 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
PubChem CID2821822
Molecular FormulaC17H10ClN3O4S
Molecular Weight387.80 g/mol
Exact Mass387.01
IUPAC Name(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1csc(COc2ccc3nonc3c2)n1
InChIInChI=1S/C17H10ClN3O4S/c18-10-1-3-11(4-2-10)24-17(22)15-9-26-16(19-15)8-23-12-5-6-13-14(7-12)21-25-20-13/h1-7,9H,8H2
InChIKeyFECGQTRAXILVMX-UHFFFAOYSA-N
XLogP4.13
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate
CID 2821817
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
1-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82304946
methyl 2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580661
N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46535966
[2-(4-chloroanilino)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46648785
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 46649164
2-[(4-chlorophenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 37155823
2-[(4-chlorophenoxy)methyl]-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 56509311
(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 2743933

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate (CID 2821822) is (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate is O=C(Oc1ccc(Cl)cc1)c1csc(COc2ccc3nonc3c2)n1.
What is the InChIKey of (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FECGQTRAXILVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O4S/c18-10-1-3-11(4-2-10)24-17(22)15-9-26-16(19-15)8-23-12-5-6-13-14(7-12)21-25-20-13/h1-7,9H,8H2.
What are the key properties of (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate?
(4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 387.80 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(2,1,3-benzoxadiazol-5-yloxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2821822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).