N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine

C16H12ClFN2S3 — CID 134602253

IUPACN-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(SCc2ccccc2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C16H12ClFN2S3/c17-12-8-15(23-20-16-19-6-7-21-16)13(18)9-14(12)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyQWXQYWDUWQFUCB-UHFFFAOYSA-N
MW382.94 g/mol
LogP6.35
Rot. Bonds6

About N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine

N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine (PubChem CID 134602253) has the molecular formula C16H12ClFN2S3 and a molecular weight of 382.94 g/mol. Its IUPAC name is N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine
PubChem CID134602253
Molecular FormulaC16H12ClFN2S3
Molecular Weight382.94 g/mol
Exact Mass381.98
IUPAC NameN-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(SCc2ccccc2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C16H12ClFN2S3/c17-12-8-15(23-20-16-19-6-7-21-16)13(18)9-14(12)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyQWXQYWDUWQFUCB-UHFFFAOYSA-N
XLogP6.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine (CID 134602253) is N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine is Fc1cc(SCc2ccccc2)c(Cl)cc1SNc1nccs1.
What is the InChIKey of N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine?
The InChIKey is QWXQYWDUWQFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S3/c17-12-8-15(23-20-16-19-6-7-21-16)13(18)9-14(12)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20).
What are the key properties of N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine?
N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine has a molecular weight of 382.94 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 134602253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).