2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole

C26H27NO3S — CID 126263509

IUPAC2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27NO3S/c1-26(2,3)19-10-12-20(13-11-19)29-15-16-30-22-14-9-18(17-23(22)28-4)25-27-21-7-5-6-8-24(21)31-25/h5-14,17H,15-16H2,1-4H3
InChIKeyODKYHHRTNPWGSM-UHFFFAOYSA-N
MW433.57 g/mol
LogP6.73
Rot. Bonds7

About 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole

2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole (PubChem CID 126263509) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
PubChem CID126263509
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27NO3S/c1-26(2,3)19-10-12-20(13-11-19)29-15-16-30-22-14-9-18(17-23(22)28-4)25-27-21-7-5-6-8-24(21)31-25/h5-14,17H,15-16H2,1-4H3
InChIKeyODKYHHRTNPWGSM-UHFFFAOYSA-N
XLogP6.73
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.73
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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Related Compounds

2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 2974783
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-[(1S)-5-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10005763
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
CID 7919383
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126
2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole
CID 72665072
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoate
CID 22307125
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole (CID 126263509) is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole is COc1cc(-c2nc3ccccc3s2)ccc1OCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole?
The InChIKey is ODKYHHRTNPWGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-26(2,3)19-10-12-20(13-11-19)29-15-16-30-22-14-9-18(17-23(22)28-4)25-27-21-7-5-6-8-24(21)31-25/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole?
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole has a molecular weight of 433.57 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 126263509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).