S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate

C18H13Cl3N2OS — CID 21422277

IUPACS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
SMILESO=C(SC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3N2OS/c19-13-3-1-12(2-4-13)17(10-23-8-7-22-11-23)25-18(24)15-6-5-14(20)9-16(15)21/h1-9,11,17H,10H2
InChIKeyYGVCSZFZVNSYQC-UHFFFAOYSA-N
MW411.74 g/mol
LogP6.16
Rot. Bonds5

About S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate (PubChem CID 21422277) has the molecular formula C18H13Cl3N2OS and a molecular weight of 411.74 g/mol. Its IUPAC name is S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate.

Molecular Properties

Compound NameS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
PubChem CID21422277
Molecular FormulaC18H13Cl3N2OS
Molecular Weight411.74 g/mol
Exact Mass409.98
IUPAC NameS-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate
SMILESO=C(SC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3N2OS/c19-13-3-1-12(2-4-13)17(10-23-8-7-22-11-23)25-18(24)15-6-5-14(20)9-16(15)21/h1-9,11,17H,10H2
InChIKeyYGVCSZFZVNSYQC-UHFFFAOYSA-N
XLogP6.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.74
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate?
The IUPAC name of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate (CID 21422277) is S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate.
What is the SMILES notation for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate?
The canonical SMILES for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate is O=C(SC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate?
The InChIKey is YGVCSZFZVNSYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2OS/c19-13-3-1-12(2-4-13)17(10-23-8-7-22-11-23)25-18(24)15-6-5-14(20)9-16(15)21/h1-9,11,17H,10H2.
What are the key properties of S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate?
S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate has a molecular weight of 411.74 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2,4-dichlorobenzenecarbothioate is sourced from PubChem (CID 21422277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).