4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole

C20H20N2OS — CID 134546253

IUPAC4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole
SMILESCC(CCC(C)c1cccc2scnc12)c1cccc2ocnc12
InChIInChI=1S/C20H20N2OS/c1-13(15-5-3-7-17-19(15)21-11-23-17)9-10-14(2)16-6-4-8-18-20(16)22-12-24-18/h3-8,11-14H,9-10H2,1-2H3
InChIKeyNWPFUIZXLNYQCI-UHFFFAOYSA-N
MW336.46 g/mol
LogP6.12
Rot. Bonds5

About 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole

4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole (PubChem CID 134546253) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole
PubChem CID134546253
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole
SMILESCC(CCC(C)c1cccc2scnc12)c1cccc2ocnc12
InChIInChI=1S/C20H20N2OS/c1-13(15-5-3-7-17-19(15)21-11-23-17)9-10-14(2)16-6-4-8-18-20(16)22-12-24-18/h3-8,11-14H,9-10H2,1-2H3
InChIKeyNWPFUIZXLNYQCI-UHFFFAOYSA-N
XLogP6.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole?
The IUPAC name of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole (CID 134546253) is 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole is CC(CCC(C)c1cccc2scnc12)c1cccc2ocnc12.
What is the InChIKey of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole?
The InChIKey is NWPFUIZXLNYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-13(15-5-3-7-17-19(15)21-11-23-17)9-10-14(2)16-6-4-8-18-20(16)22-12-24-18/h3-8,11-14H,9-10H2,1-2H3.
What are the key properties of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole?
4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole has a molecular weight of 336.46 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 134546253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).