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

C19H13ClFN5OS — CID 155672464

IUPAC2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1ccc(C2(Cn3cnnn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIInChI=1S/C19H13ClFN5OS/c20-14-4-1-12-7-17(28-16(12)8-14)18-23-19(10-27-18,9-26-11-22-24-25-26)13-2-5-15(21)6-3-13/h1-8,11H,9-10H2
InChIKeySRKWWDJZMJKUBV-UHFFFAOYSA-N
MW413.87 g/mol
LogP4.05
Rot. Bonds4

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

2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole (PubChem CID 155672464) has the molecular formula C19H13ClFN5OS and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole
PubChem CID155672464
Molecular FormulaC19H13ClFN5OS
Molecular Weight413.87 g/mol
Exact Mass413.05
IUPAC Name2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole
SMILESFc1ccc(C2(Cn3cnnn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIInChI=1S/C19H13ClFN5OS/c20-14-4-1-12-7-17(28-16(12)8-14)18-23-19(10-27-18,9-26-11-22-24-25-26)13-2-5-15(21)6-3-13/h1-8,11H,9-10H2
InChIKeySRKWWDJZMJKUBV-UHFFFAOYSA-N
XLogP4.05
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-chloro-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672473
Antifungal agent 25
CID 155672439
2-(1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672434
2-(6-fluoro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672445
2-(6-chloro-1-benzothiophen-2-yl)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672453
2-(6-chloro-1-benzothiophen-2-yl)-4-(3,5-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672457
2-(6-bromo-1-benzothiophen-2-yl)-4-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 155672480
2-(5-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 166627271
2-(6-chloro-1-benzothiophen-2-yl)-4-(3-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 166628575
4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-2-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-5H-1,3-oxazole
CID 166631221
2-(6-chloro-1-benzothiophen-2-yl)-4-phenyl-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 166632487
2-(6-chloro-1-benzothiophen-2-yl)-4-(3-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-5H-1,3-oxazole
CID 166632510

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole?
The IUPAC name of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole (CID 155672464) is 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole?
The canonical SMILES for 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole is Fc1ccc(C2(Cn3cnnn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1.
What is the InChIKey of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole?
The InChIKey is SRKWWDJZMJKUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5OS/c20-14-4-1-12-7-17(28-16(12)8-14)18-23-19(10-27-18,9-26-11-22-24-25-26)13-2-5-15(21)6-3-13/h1-8,11H,9-10H2.
What are the key properties of 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole?
2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole has a molecular weight of 413.87 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-benzothiophen-2-yl)-4-(4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 155672464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).