2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile

C17H8Cl3F3N2S — CID 89444718

IUPAC2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C17H8Cl3F3N2S/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(25-26-16)9-1-2-10(8-24)14(20)3-9/h1-6H,7H2
InChIKeyMJFPBEZNNASQAA-UHFFFAOYSA-N
MW435.69 g/mol
LogP6.82
Rot. Bonds2

About 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile

2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile (PubChem CID 89444718) has the molecular formula C17H8Cl3F3N2S and a molecular weight of 435.69 g/mol. Its IUPAC name is 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile
PubChem CID89444718
Molecular FormulaC17H8Cl3F3N2S
Molecular Weight435.69 g/mol
Exact Mass433.94
IUPAC Name2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C17H8Cl3F3N2S/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(25-26-16)9-1-2-10(8-24)14(20)3-9/h1-6H,7H2
InChIKeyMJFPBEZNNASQAA-UHFFFAOYSA-N
XLogP6.82
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile (CID 89444718) is 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile is N#Cc1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile?
The InChIKey is MJFPBEZNNASQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N2S/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(25-26-16)9-1-2-10(8-24)14(20)3-9/h1-6H,7H2.
What are the key properties of 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile?
2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile has a molecular weight of 435.69 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]benzonitrile is sourced from PubChem (CID 89444718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).