2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole

C27H26N2S3 — CID 142274188

IUPAC2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole
SMILESCC(C)c1cccc(-c2nc3ccc(Sc4ccc5nc(C(C)(C)C)sc5c4)cc3s2)c1
InChIInChI=1S/C27H26N2S3/c1-16(2)17-7-6-8-18(13-17)25-28-21-11-9-19(14-23(21)31-25)30-20-10-12-22-24(15-20)32-26(29-22)27(3,4)5/h6-16H,1-5H3
InChIKeyUZLAUMJYRUPHJI-UHFFFAOYSA-N
MW474.72 g/mol
LogP9.15
Rot. Bonds4

About 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole

2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole (PubChem CID 142274188) has the molecular formula C27H26N2S3 and a molecular weight of 474.72 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole
PubChem CID142274188
Molecular FormulaC27H26N2S3
Molecular Weight474.72 g/mol
Exact Mass474.13
IUPAC Name2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole
SMILESCC(C)c1cccc(-c2nc3ccc(Sc4ccc5nc(C(C)(C)C)sc5c4)cc3s2)c1
InChIInChI=1S/C27H26N2S3/c1-16(2)17-7-6-8-18(13-17)25-28-21-11-9-19(14-23(21)31-25)30-20-10-12-22-24(15-20)32-26(29-22)27(3,4)5/h6-16H,1-5H3
InChIKeyUZLAUMJYRUPHJI-UHFFFAOYSA-N
XLogP9.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole (CID 142274188) is 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole is CC(C)c1cccc(-c2nc3ccc(Sc4ccc5nc(C(C)(C)C)sc5c4)cc3s2)c1.
What is the InChIKey of 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole?
The InChIKey is UZLAUMJYRUPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2S3/c1-16(2)17-7-6-8-18(13-17)25-28-21-11-9-19(14-23(21)31-25)30-20-10-12-22-24(15-20)32-26(29-22)27(3,4)5/h6-16H,1-5H3.
What are the key properties of 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole?
2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole has a molecular weight of 474.72 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-(3-propan-2-ylphenyl)-1,3-benzothiazol-6-yl]sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 142274188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).