2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole

C20H14ClFN4OS — CID 166628575

IUPAC2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1
InChIInChI=1S/C20H14ClFN4OS/c21-15-5-4-13-6-18(28-17(13)8-15)19-25-20(10-27-19,9-26-12-23-11-24-26)14-2-1-3-16(22)7-14/h1-8,11-12H,9-10H2
InChIKeyCJNXMPWRKNZBOT-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.66
Rot. Bonds4

About 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole

2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 166628575) has the molecular formula C20H14ClFN4OS and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID166628575
Molecular FormulaC20H14ClFN4OS
Molecular Weight412.88 g/mol
Exact Mass412.06
IUPAC Name2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1
InChIInChI=1S/C20H14ClFN4OS/c21-15-5-4-13-6-18(28-17(13)8-15)19-25-20(10-27-19,9-26-12-23-11-24-26)14-2-1-3-16(22)7-14/h1-8,11-12H,9-10H2
InChIKeyCJNXMPWRKNZBOT-UHFFFAOYSA-N
XLogP4.66
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 166628575) is 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Fc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1.
What is the InChIKey of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is CJNXMPWRKNZBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4OS/c21-15-5-4-13-6-18(28-17(13)8-15)19-25-20(10-27-19,9-26-12-23-11-24-26)14-2-1-3-16(22)7-14/h1-8,11-12H,9-10H2.
What are the key properties of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 412.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 166628575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).