5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole

C7H7ClF3NS2 — CID 147744830

IUPAC5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
SMILESFC(F)C(F)CCSc1ncc(Cl)s1
InChIInChI=1S/C7H7ClF3NS2/c8-5-3-12-7(14-5)13-2-1-4(9)6(10)11/h3-4,6H,1-2H2
InChIKeyHBBDNXWYBPKUED-UHFFFAOYSA-N
MW261.72 g/mol
LogP3.88
Rot. Bonds5

About 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole

5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole (PubChem CID 147744830) has the molecular formula C7H7ClF3NS2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
PubChem CID147744830
Molecular FormulaC7H7ClF3NS2
Molecular Weight261.72 g/mol
Exact Mass260.97
IUPAC Name5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole
SMILESFC(F)C(F)CCSc1ncc(Cl)s1
InChIInChI=1S/C7H7ClF3NS2/c8-5-3-12-7(14-5)13-2-1-4(9)6(10)11/h3-4,6H,1-2H2
InChIKeyHBBDNXWYBPKUED-UHFFFAOYSA-N
XLogP3.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3,4-dichloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
CID 139355896
1-(5-chloro-1,3-thiazol-2-yl)-2,2-difluoroethanol
CID 107124825
5-(methoxymethyl)-2-(3,4,4-trifluorobutylsulfanyl)-1,3-oxazole
CID 12993969
2-bromo-5-chloro-1,3-thiazole
CID 18519960
2-(1-benzyltetrazol-5-yl)sulfanyl-5-chloro-1,3-thiazole
CID 18707764
5-chloro-2-(2-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole
CID 18709043
5-chloro-2-iodo-1,3-thiazole
CID 154533494
[2-(5-chloro-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methanamine
CID 107125215
(1S)-1-(5-chloro-1,3-thiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 107126160
1-(5-chloro-1,3-thiazol-2-yl)propan-1-amine
CID 66220871
5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole
CID 67670661
1-(5-chloro-1,3-thiazol-2-yl)-4-methylsulfonylbutan-1-ol
CID 107124810

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
The IUPAC name of 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole (CID 147744830) is 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
The canonical SMILES for 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole is FC(F)C(F)CCSc1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
The InChIKey is HBBDNXWYBPKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3NS2/c8-5-3-12-7(14-5)13-2-1-4(9)6(10)11/h3-4,6H,1-2H2.
What are the key properties of 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole?
5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole has a molecular weight of 261.72 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4,4-trifluorobutylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 147744830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).