2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole

C22H14N2S4 — CID 130235881

IUPAC2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole
SMILESCc1ccc(-c2nc3c(ccc4c3ccc3sc(-c5ccc(C)s5)nc34)s2)s1
InChIInChI=1S/C22H14N2S4/c1-11-3-7-17(25-11)21-23-19-13-6-10-16-20(14(13)5-9-15(19)27-21)24-22(28-16)18-8-4-12(2)26-18/h3-10H,1-2H3
InChIKeyVZYAEVAZFLRNGV-UHFFFAOYSA-N
MW434.64 g/mol
LogP8.13
Rot. Bonds2

About 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole

2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole (PubChem CID 130235881) has the molecular formula C22H14N2S4 and a molecular weight of 434.64 g/mol. Its IUPAC name is 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole
PubChem CID130235881
Molecular FormulaC22H14N2S4
Molecular Weight434.64 g/mol
Exact Mass434.00
IUPAC Name2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole
SMILESCc1ccc(-c2nc3c(ccc4c3ccc3sc(-c5ccc(C)s5)nc34)s2)s1
InChIInChI=1S/C22H14N2S4/c1-11-3-7-17(25-11)21-23-19-13-6-10-16-20(14(13)5-9-15(19)27-21)24-22(28-16)18-8-4-12(2)26-18/h3-10H,1-2H3
InChIKeyVZYAEVAZFLRNGV-UHFFFAOYSA-N
XLogP8.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole?
The IUPAC name of 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole (CID 130235881) is 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole?
The canonical SMILES for 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole is Cc1ccc(-c2nc3c(ccc4c3ccc3sc(-c5ccc(C)s5)nc34)s2)s1.
What is the InChIKey of 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole?
The InChIKey is VZYAEVAZFLRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2S4/c1-11-3-7-17(25-11)21-23-19-13-6-10-16-20(14(13)5-9-15(19)27-21)24-22(28-16)18-8-4-12(2)26-18/h3-10H,1-2H3.
What are the key properties of 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole?
2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole has a molecular weight of 434.64 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole is sourced from PubChem (CID 130235881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).