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

C25H20N2O3S2 — CID 3372877

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(OC)c1OC
InChIInChI=1S/C25H20N2O3S2/c1-28-19-13-12-15(22(29-2)23(19)30-3)14-16(24-26-17-8-4-6-10-20(17)31-24)25-27-18-9-5-7-11-21(18)32-25/h4-14H,1-3H3
InChIKeyBCFBJYCCOUXFSR-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.52
Rot. Bonds6

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

2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole (PubChem CID 3372877) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
PubChem CID3372877
Molecular FormulaC25H20N2O3S2
Molecular Weight460.58 g/mol
Exact Mass460.09
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
SMILESCOc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(OC)c1OC
InChIInChI=1S/C25H20N2O3S2/c1-28-19-13-12-15(22(29-2)23(19)30-3)14-16(24-26-17-8-4-6-10-20(17)31-24)25-27-18-9-5-7-11-21(18)32-25/h4-14H,1-3H3
InChIKeyBCFBJYCCOUXFSR-UHFFFAOYSA-N
XLogP6.52
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole (CID 3372877) is 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole is COc1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(OC)c1OC.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is BCFBJYCCOUXFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S2/c1-28-19-13-12-15(22(29-2)23(19)30-3)14-16(24-26-17-8-4-6-10-20(17)31-24)25-27-18-9-5-7-11-21(18)32-25/h4-14H,1-3H3.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 460.58 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 3372877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).