2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole

C30H43NOS2 — CID 10255326

IUPAC2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2s1
InChIInChI=1S/C30H43NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-20-18-22-28(32-2)26(25)24-33-30-31-27-21-16-17-23-29(27)34-30/h16-18,20-23H,3-15,19,24H2,1-2H3
InChIKeyZZPPQIWDRXQLSS-UHFFFAOYSA-N
MW497.81 g/mol
LogP10.23
Rot. Bonds18

About 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole

2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 10255326) has the molecular formula C30H43NOS2 and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID10255326
Molecular FormulaC30H43NOS2
Molecular Weight497.81 g/mol
Exact Mass497.28
IUPAC Name2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2s1
InChIInChI=1S/C30H43NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-20-18-22-28(32-2)26(25)24-33-30-31-27-21-16-17-23-29(27)34-30/h16-18,20-23H,3-15,19,24H2,1-2H3
InChIKeyZZPPQIWDRXQLSS-UHFFFAOYSA-N
XLogP10.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole (CID 10255326) is 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole is CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2s1.
What is the InChIKey of 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ZZPPQIWDRXQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-20-18-22-28(32-2)26(25)24-33-30-31-27-21-16-17-23-29(27)34-30/h16-18,20-23H,3-15,19,24H2,1-2H3.
What are the key properties of 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole?
2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 497.81 g/mol, XLogP of 10.23, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-6-pentadecylphenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 10255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).