3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole

C18H16ClF3N2S — CID 69106643

IUPAC3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole
SMILESCC1=CSC(c2ccccc2)N1CCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2S/c1-12-11-25-17(13-5-3-2-4-6-13)24(12)8-7-16-15(19)9-14(10-23-16)18(20,21)22/h2-6,9-11,17H,7-8H2,1H3
InChIKeyDYGQRSYLJVYYGW-UHFFFAOYSA-N
MW384.85 g/mol
LogP5.91
Rot. Bonds4

About 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole

3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole (PubChem CID 69106643) has the molecular formula C18H16ClF3N2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole.

Molecular Properties

Compound Name3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole
PubChem CID69106643
Molecular FormulaC18H16ClF3N2S
Molecular Weight384.85 g/mol
Exact Mass384.07
IUPAC Name3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole
SMILESCC1=CSC(c2ccccc2)N1CCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2S/c1-12-11-25-17(13-5-3-2-4-6-13)24(12)8-7-16-15(19)9-14(10-23-16)18(20,21)22/h2-6,9-11,17H,7-8H2,1H3
InChIKeyDYGQRSYLJVYYGW-UHFFFAOYSA-N
XLogP5.91
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.85
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole?
The IUPAC name of 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole (CID 69106643) is 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole.
What is the SMILES notation for 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole?
The canonical SMILES for 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole is CC1=CSC(c2ccccc2)N1CCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole?
The InChIKey is DYGQRSYLJVYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2S/c1-12-11-25-17(13-5-3-2-4-6-13)24(12)8-7-16-15(19)9-14(10-23-16)18(20,21)22/h2-6,9-11,17H,7-8H2,1H3.
What are the key properties of 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole?
3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole has a molecular weight of 384.85 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-2-phenyl-2H-1,3-thiazole is sourced from PubChem (CID 69106643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).