3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline

C12H11Cl2FN2OS — CID 168580494

IUPAC3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline
SMILESCCOc1c(F)cc(NCc2cnc(Cl)s2)cc1Cl
InChIInChI=1S/C12H11Cl2FN2OS/c1-2-18-11-9(13)3-7(4-10(11)15)16-5-8-6-17-12(14)19-8/h3-4,6,16H,2,5H2,1H3
InChIKeyXBBXWRWTMUEHPA-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.60
Rot. Bonds5

About 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline (PubChem CID 168580494) has the molecular formula C12H11Cl2FN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline
PubChem CID168580494
Molecular FormulaC12H11Cl2FN2OS
Molecular Weight321.20 g/mol
Exact Mass320.00
IUPAC Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline
SMILESCCOc1c(F)cc(NCc2cnc(Cl)s2)cc1Cl
InChIInChI=1S/C12H11Cl2FN2OS/c1-2-18-11-9(13)3-7(4-10(11)15)16-5-8-6-17-12(14)19-8/h3-4,6,16H,2,5H2,1H3
InChIKeyXBBXWRWTMUEHPA-UHFFFAOYSA-N
XLogP4.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline (CID 168580494) is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline is CCOc1c(F)cc(NCc2cnc(Cl)s2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline?
The InChIKey is XBBXWRWTMUEHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2OS/c1-2-18-11-9(13)3-7(4-10(11)15)16-5-8-6-17-12(14)19-8/h3-4,6,16H,2,5H2,1H3.
What are the key properties of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline?
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline has a molecular weight of 321.20 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 168580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).