5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole

C27H17N3OS2 — CID 141093755

IUPAC5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole
SMILESC1=CCC(c2ccc3scnc3c2)(c2ccc3ncsc3c2)C(c2ccc3ocnc3c2)=C1
InChIInChI=1S/C27H17N3OS2/c1-2-10-27(18-6-9-25-23(12-18)30-16-32-25,19-5-7-21-26(13-19)33-15-29-21)20(3-1)17-4-8-24-22(11-17)28-14-31-24/h1-9,11-16H,10H2
InChIKeyOYPLBVWNZXZHQA-UHFFFAOYSA-N
MW463.59 g/mol
LogP7.38
Rot. Bonds3

About 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole

5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole (PubChem CID 141093755) has the molecular formula C27H17N3OS2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole
PubChem CID141093755
Molecular FormulaC27H17N3OS2
Molecular Weight463.59 g/mol
Exact Mass463.08
IUPAC Name5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole
SMILESC1=CCC(c2ccc3scnc3c2)(c2ccc3ncsc3c2)C(c2ccc3ocnc3c2)=C1
InChIInChI=1S/C27H17N3OS2/c1-2-10-27(18-6-9-25-23(12-18)30-16-32-25,19-5-7-21-26(13-19)33-15-29-21)20(3-1)17-4-8-24-22(11-17)28-14-31-24/h1-9,11-16H,10H2
InChIKeyOYPLBVWNZXZHQA-UHFFFAOYSA-N
XLogP7.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-(2-Fluorophenyl)oxazol-5-yl)benzo[d]thiazole
CID 44448086
N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 2092997
2-(1,3-Benzothiazol-6-yl)-1,3-benzoxazole
CID 21959451
5-(2-Amino-1,3-benzothiazol-6-yl)-1,3-benzoxazol-2-amine
CID 88971175
2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
2-Bromo-6-(4-(4-fluorophenyl)oxazol-5-yl)benzo[d]thiazole
CID 57527166
CID 88993733
CID 88993733
4-Fluoro-2-[3-(4-fluoro-1,3-benzothiazol-6-yl)butyl]-6-propan-2-yl-1,3-benzoxazole
CID 138648759
5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
CID 167638320
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
CID 174247574
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1117916
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 4107209

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole (CID 141093755) is 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole is C1=CCC(c2ccc3scnc3c2)(c2ccc3ncsc3c2)C(c2ccc3ocnc3c2)=C1.
What is the InChIKey of 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole?
The InChIKey is OYPLBVWNZXZHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3OS2/c1-2-10-27(18-6-9-25-23(12-18)30-16-32-25,19-5-7-21-26(13-19)33-15-29-21)20(3-1)17-4-8-24-22(11-17)28-14-31-24/h1-9,11-16H,10H2.
What are the key properties of 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole?
5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole has a molecular weight of 463.59 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,3-benzothiazol-5-yl)-6-(1,3-benzothiazol-6-yl)cyclohexa-1,3-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 141093755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).