S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate

C16H7Cl2N3O2S2 — CID 2821826

IUPACS-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1Cl)c1csc(-c2ccc3nonc3c2)n1
InChIInChI=1S/C16H7Cl2N3O2S2/c17-9-2-4-14(10(18)6-9)25-16(22)13-7-24-15(19-13)8-1-3-11-12(5-8)21-23-20-11/h1-7H
InChIKeyNYAAKSAOAKTYFH-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.59
Rot. Bonds3

About S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate

S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate (PubChem CID 2821826) has the molecular formula C16H7Cl2N3O2S2 and a molecular weight of 408.29 g/mol. Its IUPAC name is S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate
PubChem CID2821826
Molecular FormulaC16H7Cl2N3O2S2
Molecular Weight408.29 g/mol
Exact Mass406.94
IUPAC NameS-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1Cl)c1csc(-c2ccc3nonc3c2)n1
InChIInChI=1S/C16H7Cl2N3O2S2/c17-9-2-4-14(10(18)6-9)25-16(22)13-7-24-15(19-13)8-1-3-11-12(5-8)21-23-20-11/h1-7H
InChIKeyNYAAKSAOAKTYFH-UHFFFAOYSA-N
XLogP5.59
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate?
The IUPAC name of S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate (CID 2821826) is S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate is O=C(Sc1ccc(Cl)cc1Cl)c1csc(-c2ccc3nonc3c2)n1.
What is the InChIKey of S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate?
The InChIKey is NYAAKSAOAKTYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2N3O2S2/c17-9-2-4-14(10(18)6-9)25-16(22)13-7-24-15(19-13)8-1-3-11-12(5-8)21-23-20-11/h1-7H.
What are the key properties of S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate?
S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate has a molecular weight of 408.29 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-dichlorophenyl) 2-(2,1,3-benzoxadiazol-5-yl)-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 2821826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).