(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate

C16H11ClN2O2S — CID 155775886

IUPAC(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1snnc1Cc1ccccc1
InChIInChI=1S/C16H11ClN2O2S/c17-12-6-8-13(9-7-12)21-16(20)15-14(18-19-22-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyAZTPYMVUHMTXLL-UHFFFAOYSA-N
MW330.80 g/mol
LogP4.00
Rot. Bonds4

About (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate

(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate (PubChem CID 155775886) has the molecular formula C16H11ClN2O2S and a molecular weight of 330.80 g/mol. Its IUPAC name is (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate
PubChem CID155775886
Molecular FormulaC16H11ClN2O2S
Molecular Weight330.80 g/mol
Exact Mass330.02
IUPAC Name(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)c1snnc1Cc1ccccc1
InChIInChI=1S/C16H11ClN2O2S/c17-12-6-8-13(9-7-12)21-16(20)15-14(18-19-22-15)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyAZTPYMVUHMTXLL-UHFFFAOYSA-N
XLogP4.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 5-(bromomethyl)thiadiazole-4-carboxylate
CID 141237816
5-(4-chlorophenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214774
phenyl 5-methylthiadiazole-4-carboxylate
CID 141237809
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(4-chlorophenyl) acridine-9-carboxylate
CID 609870
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
naphthalen-2-yl 4-methylthiadiazole-5-carboxylate
CID 141234625
4-chloro-3-[(4-methoxyphenyl)methyl]-1,2-thiazole-5-carboxylic acid
CID 57313489
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
[4-[(4-chlorophenyl)carbamoylamino]phenyl] benzoate
CID 155294828
(4-chlorophenyl) 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 8764496
[4-[(3-phenylpropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3536655

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate (CID 155775886) is (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate is O=C(Oc1ccc(Cl)cc1)c1snnc1Cc1ccccc1.
What is the InChIKey of (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate?
The InChIKey is AZTPYMVUHMTXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2S/c17-12-6-8-13(9-7-12)21-16(20)15-14(18-19-22-15)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate?
(4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate has a molecular weight of 330.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-benzylthiadiazole-5-carboxylate is sourced from PubChem (CID 155775886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).