5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

C22H22N2O2S — CID 6483422

IUPAC5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(-c3nc4ccccc4s3)cc2)on1
InChIInChI=1S/C22H22N2O2S/c1-16-15-19(26-24-16)7-3-2-6-14-25-18-12-10-17(11-13-18)22-23-20-8-4-5-9-21(20)27-22/h4-5,8-13,15H,2-3,6-7,14H2,1H3
InChIKeySASYWYZZWPSXDQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP6.05
Rot. Bonds8

About 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 6483422) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID6483422
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2ccc(-c3nc4ccccc4s3)cc2)on1
InChIInChI=1S/C22H22N2O2S/c1-16-15-19(26-24-16)7-3-2-6-14-25-18-12-10-17(11-13-18)22-23-20-8-4-5-9-21(20)27-22/h4-5,8-13,15H,2-3,6-7,14H2,1H3
InChIKeySASYWYZZWPSXDQ-UHFFFAOYSA-N
XLogP6.05
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole (CID 6483422) is 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2ccc(-c3nc4ccccc4s3)cc2)on1.
What is the InChIKey of 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is SASYWYZZWPSXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-16-15-19(26-24-16)7-3-2-6-14-25-18-12-10-17(11-13-18)22-23-20-8-4-5-9-21(20)27-22/h4-5,8-13,15H,2-3,6-7,14H2,1H3.
What are the key properties of 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 378.50 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(1,3-benzothiazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 6483422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).