2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol

C25H20N2O2S2 — CID 3607896

IUPAC2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol
SMILESCCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C25H20N2O2S2/c1-2-13-29-17-12-11-16(21(28)15-17)14-18(24-26-19-7-3-5-9-22(19)30-24)25-27-20-8-4-6-10-23(20)31-25/h3-12,14-15,28H,2,13H2,1H3
InChIKeyVUCJQXVBILVOKK-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.99
Rot. Bonds6

About 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol

2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol (PubChem CID 3607896) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol
PubChem CID3607896
Molecular FormulaC25H20N2O2S2
Molecular Weight444.58 g/mol
Exact Mass444.10
IUPAC Name2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol
SMILESCCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(O)c1
InChIInChI=1S/C25H20N2O2S2/c1-2-13-29-17-12-11-16(21(28)15-17)14-18(24-26-19-7-3-5-9-22(19)30-24)25-27-20-8-4-6-10-23(20)31-25/h3-12,14-15,28H,2,13H2,1H3
InChIKeyVUCJQXVBILVOKK-UHFFFAOYSA-N
XLogP6.99
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
NoName_1428
CID 135426721
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
Benzo[D]thiazol-2-YL(4-methoxyphenyl)methanol
CID 647548
2-(3,5-Dimethoxyphenyl)-1,3-benzothiazole
CID 736985
5-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol
CID 3972699
4-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 5236919
6-[3-(Benzothiazol-2-ylsulfanyl)-propyl]-2-phenethyl-2,3-dihydro-benzofuran-5-ol
CID 15161052
2-[(E)-2-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethenyl]-1,3-benzothiazole;hydrate;hydrochloride
CID 49860315
3-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylpropan-1-amine;hydrate;hydrochloride
CID 49860336
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-diethylbutan-1-amine;hydrate;hydrochloride
CID 49860342
7-[4-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
CID 71680898

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol?
The IUPAC name of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol (CID 3607896) is 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol.
What is the SMILES notation for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol?
The canonical SMILES for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol is CCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(O)c1.
What is the InChIKey of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol?
The InChIKey is VUCJQXVBILVOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c1-2-13-29-17-12-11-16(21(28)15-17)14-18(24-26-19-7-3-5-9-22(19)30-24)25-27-20-8-4-6-10-23(20)31-25/h3-12,14-15,28H,2,13H2,1H3.
What are the key properties of 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol?
2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol has a molecular weight of 444.58 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-5-propoxyphenol is sourced from PubChem (CID 3607896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).