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

C12H12ClFN2OS — CID 116812431

IUPAC5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
SMILESCOCCNc1ncc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H12ClFN2OS/c1-17-5-4-15-12-16-7-11(18-12)8-2-3-10(14)9(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyFLCLPBWMFNVAKE-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.66
Rot. Bonds5

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

5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine (PubChem CID 116812431) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
PubChem CID116812431
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
SMILESCOCCNc1ncc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H12ClFN2OS/c1-17-5-4-15-12-16-7-11(18-12)8-2-3-10(14)9(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyFLCLPBWMFNVAKE-UHFFFAOYSA-N
XLogP3.66
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine (CID 116812431) is 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine is COCCNc1ncc(-c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
The InChIKey is FLCLPBWMFNVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c1-17-5-4-15-12-16-7-11(18-12)8-2-3-10(14)9(13)6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine has a molecular weight of 286.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 116812431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).