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

C20H14Cl2N4OS — CID 166632510

IUPAC2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESClc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1
InChIInChI=1S/C20H14Cl2N4OS/c21-15-3-1-2-14(7-15)20(9-26-12-23-11-24-26)10-27-19(25-20)18-6-13-4-5-16(22)8-17(13)28-18/h1-8,11-12H,9-10H2
InChIKeyNTLJEVDMADTREN-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.17
Rot. Bonds4

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

2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 166632510) has the molecular formula C20H14Cl2N4OS and a molecular weight of 429.33 g/mol. Its IUPAC name is 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID166632510
Molecular FormulaC20H14Cl2N4OS
Molecular Weight429.33 g/mol
Exact Mass428.03
IUPAC Name2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
SMILESClc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1
InChIInChI=1S/C20H14Cl2N4OS/c21-15-3-1-2-14(7-15)20(9-26-12-23-11-24-26)10-27-19(25-20)18-6-13-4-5-16(22)8-17(13)28-18/h1-8,11-12H,9-10H2
InChIKeyNTLJEVDMADTREN-UHFFFAOYSA-N
XLogP5.17
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.17
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-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole (CID 166632510) is 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-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-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is Clc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1.
What is the InChIKey of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is NTLJEVDMADTREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4OS/c21-15-3-1-2-14(7-15)20(9-26-12-23-11-24-26)10-27-19(25-20)18-6-13-4-5-16(22)8-17(13)28-18/h1-8,11-12H,9-10H2.
What are the key properties of 2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 429.33 g/mol, XLogP of 5.17, 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-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 166632510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).