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

C30H18N2O2S2 — CID 3588339

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)C1=C(c2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C30H18N2O2S2/c1-2-10-19(11-3-1)28-25(33-23-14-6-7-15-24(23)34-28)18-20(29-31-21-12-4-8-16-26(21)35-29)30-32-22-13-5-9-17-27(22)36-30/h1-18H
InChIKeyJBBCRAHGBSSBBI-UHFFFAOYSA-N
MW502.62 g/mol
LogP8.18
Rot. Bonds4

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

2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 3588339) has the molecular formula C30H18N2O2S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID3588339
Molecular FormulaC30H18N2O2S2
Molecular Weight502.62 g/mol
Exact Mass502.08
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
SMILESC(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)C1=C(c2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C30H18N2O2S2/c1-2-10-19(11-3-1)28-25(33-23-14-6-7-15-24(23)34-28)18-20(29-31-21-12-4-8-16-26(21)35-29)30-32-22-13-5-9-17-27(22)36-30/h1-18H
InChIKeyJBBCRAHGBSSBBI-UHFFFAOYSA-N
XLogP8.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 58.18
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-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole (CID 3588339) is 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole is C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)C1=C(c2ccccc2)Oc2ccccc2O1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is JBBCRAHGBSSBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O2S2/c1-2-10-19(11-3-1)28-25(33-23-14-6-7-15-24(23)34-28)18-20(29-31-21-12-4-8-16-26(21)35-29)30-32-22-13-5-9-17-27(22)36-30/h1-18H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 502.62 g/mol, XLogP of 8.18, 4 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-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 3588339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).