2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one

C22H12N2OS3 — CID 2324999

IUPAC2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one
SMILESO=C1c2ccccc2SC1(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C22H12N2OS3/c25-19-13-7-1-4-10-16(13)28-22(19,20-23-14-8-2-5-11-17(14)26-20)21-24-15-9-3-6-12-18(15)27-21/h1-12H
InChIKeyVVXMOUPEKSTMSG-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.14
Rot. Bonds2

About 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one

2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one (PubChem CID 2324999) has the molecular formula C22H12N2OS3 and a molecular weight of 416.55 g/mol. Its IUPAC name is 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one.

Molecular Properties

Compound Name2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one
PubChem CID2324999
Molecular FormulaC22H12N2OS3
Molecular Weight416.55 g/mol
Exact Mass416.01
IUPAC Name2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one
SMILESO=C1c2ccccc2SC1(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C22H12N2OS3/c25-19-13-7-1-4-10-16(13)28-22(19,20-23-14-8-2-5-11-17(14)26-20)21-24-15-9-3-6-12-18(15)27-21/h1-12H
InChIKeyVVXMOUPEKSTMSG-UHFFFAOYSA-N
XLogP6.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one?
The IUPAC name of 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one (CID 2324999) is 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one.
What is the SMILES notation for 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one?
The canonical SMILES for 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one is O=C1c2ccccc2SC1(c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one?
The InChIKey is VVXMOUPEKSTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2OS3/c25-19-13-7-1-4-10-16(13)28-22(19,20-23-14-8-2-5-11-17(14)26-20)21-24-15-9-3-6-12-18(15)27-21/h1-12H.
What are the key properties of 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one?
2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one has a molecular weight of 416.55 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1,3-benzothiazol-2-yl)-1-benzothiophen-3-one is sourced from PubChem (CID 2324999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).