2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole

C18H10F3NS — CID 142413525

IUPAC2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole
SMILESCc1cnc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1
InChIInChI=1S/C18H10F3NS/c1-11-10-22-18(23-11)7-5-12-2-3-13(8-16(12)20)14-4-6-15(19)17(21)9-14/h2-4,6,8-10H,1H3
InChIKeyKKFLJZOJGMPPJI-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.94
Rot. Bonds1

About 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole

2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole (PubChem CID 142413525) has the molecular formula C18H10F3NS and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole
PubChem CID142413525
Molecular FormulaC18H10F3NS
Molecular Weight329.35 g/mol
Exact Mass329.05
IUPAC Name2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole
SMILESCc1cnc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1
InChIInChI=1S/C18H10F3NS/c1-11-10-22-18(23-11)7-5-12-2-3-13(8-16(12)20)14-4-6-15(19)17(21)9-14/h2-4,6,8-10H,1H3
InChIKeyKKFLJZOJGMPPJI-UHFFFAOYSA-N
XLogP4.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole (CID 142413525) is 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole is Cc1cnc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1.
What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole?
The InChIKey is KKFLJZOJGMPPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NS/c1-11-10-22-18(23-11)7-5-12-2-3-13(8-16(12)20)14-4-6-15(19)17(21)9-14/h2-4,6,8-10H,1H3.
What are the key properties of 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole?
2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole has a molecular weight of 329.35 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 142413525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).