2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole

C25H20N2O2S2 — CID 4611582

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C25H20N2O2S2/c1-3-29-20-13-12-16(15-21(20)28-2)14-17(24-26-18-8-4-6-10-22(18)30-24)25-27-19-9-5-7-11-23(19)31-25/h4-15H,3H2,1-2H3
InChIKeyZFCHRQPWWWYLHN-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.90
Rot. Bonds6

About 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole

2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 4611582) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
PubChem CID4611582
Molecular FormulaC25H20N2O2S2
Molecular Weight444.58 g/mol
Exact Mass444.10
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C25H20N2O2S2/c1-3-29-20-13-12-16(15-21(20)28-2)14-17(24-26-18-8-4-6-10-22(18)30-24)25-27-19-9-5-7-11-23(19)31-25/h4-15H,3H2,1-2H3
InChIKeyZFCHRQPWWWYLHN-UHFFFAOYSA-N
XLogP6.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole (CID 4611582) is 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole is CCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is ZFCHRQPWWWYLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c1-3-29-20-13-12-16(15-21(20)28-2)14-17(24-26-18-8-4-6-10-22(18)30-24)25-27-19-9-5-7-11-23(19)31-25/h4-15H,3H2,1-2H3.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 444.58 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4611582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).