5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole

C22H20Cl2N2O2S — CID 15954771

IUPAC5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3nc4ccccc4s3)cc2Cl)on1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-11-16(28-26-14)7-3-2-6-10-27-21-17(23)12-15(13-18(21)24)22-25-19-8-4-5-9-20(19)29-22/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyBPVUTWSQDDUXNM-UHFFFAOYSA-N
MW447.39 g/mol
LogP7.36
Rot. Bonds8

About 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole

5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole (PubChem CID 15954771) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole
PubChem CID15954771
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3nc4ccccc4s3)cc2Cl)on1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-11-16(28-26-14)7-3-2-6-10-27-21-17(23)12-15(13-18(21)24)22-25-19-8-4-5-9-20(19)29-22/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
InChIKeyBPVUTWSQDDUXNM-UHFFFAOYSA-N
XLogP7.36
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 57.36
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)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole (CID 15954771) is 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3nc4ccccc4s3)cc2Cl)on1.
What is the InChIKey of 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole?
The InChIKey is BPVUTWSQDDUXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-14-11-16(28-26-14)7-3-2-6-10-27-21-17(23)12-15(13-18(21)24)22-25-19-8-4-5-9-20(19)29-22/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3.
What are the key properties of 5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole?
5-[5-[4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole has a molecular weight of 447.39 g/mol, XLogP of 7.36, 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)-2,6-dichlorophenoxy]pentyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 15954771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).