2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole

C22H15NOS — CID 132509007

IUPAC2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole
SMILESCOc1ccc(C#Cc2ccccc2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H15NOS/c1-24-20-14-13-17(12-11-16-7-3-2-4-8-16)15-18(20)22-23-19-9-5-6-10-21(19)25-22/h2-10,13-15H,1H3
InChIKeyVMQOECNNKBYLBD-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.37
Rot. Bonds2

About 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole

2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole (PubChem CID 132509007) has the molecular formula C22H15NOS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole
PubChem CID132509007
Molecular FormulaC22H15NOS
Molecular Weight341.44 g/mol
Exact Mass341.09
IUPAC Name2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole
SMILESCOc1ccc(C#Cc2ccccc2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C22H15NOS/c1-24-20-14-13-17(12-11-16-7-3-2-4-8-16)15-18(20)22-23-19-9-5-6-10-21(19)25-22/h2-10,13-15H,1H3
InChIKeyVMQOECNNKBYLBD-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-methoxybenzaldehyde
CID 163198854
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-phenyl-6-(2-phenylethynyl)-1,3-benzothiazole
CID 90444281
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[5-(9H-carbazol-1-yl)-2-methoxyphenyl]-1,3-benzothiazole
CID 141250783
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126267456
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole (CID 132509007) is 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole is COc1ccc(C#Cc2ccccc2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole?
The InChIKey is VMQOECNNKBYLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NOS/c1-24-20-14-13-17(12-11-16-7-3-2-4-8-16)15-18(20)22-23-19-9-5-6-10-21(19)25-22/h2-10,13-15H,1H3.
What are the key properties of 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole?
2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole has a molecular weight of 341.44 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 132509007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).