2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole

C23H13ClN4S3 — CID 18708276

IUPAC2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole
SMILESClc1cccc2sc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)nc12
InChIInChI=1S/C23H13ClN4S3/c24-16-10-6-12-18-20(16)25-23(30-18)31-22-27-26-21(28(22)15-8-2-1-3-9-15)19-13-14-7-4-5-11-17(14)29-19/h1-13H
InChIKeyLJAUDLVNZLLONH-UHFFFAOYSA-N
MW477.04 g/mol
LogP7.56
Rot. Bonds4

About 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole

2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole (PubChem CID 18708276) has the molecular formula C23H13ClN4S3 and a molecular weight of 477.04 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole
PubChem CID18708276
Molecular FormulaC23H13ClN4S3
Molecular Weight477.04 g/mol
Exact Mass476.00
IUPAC Name2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole
SMILESClc1cccc2sc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)nc12
InChIInChI=1S/C23H13ClN4S3/c24-16-10-6-12-18-20(16)25-23(30-18)31-22-27-26-21(28(22)15-8-2-1-3-9-15)19-13-14-7-4-5-11-17(14)29-19/h1-13H
InChIKeyLJAUDLVNZLLONH-UHFFFAOYSA-N
XLogP7.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.04
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole?
The IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole (CID 18708276) is 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole is Clc1cccc2sc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)nc12.
What is the InChIKey of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole?
The InChIKey is LJAUDLVNZLLONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN4S3/c24-16-10-6-12-18-20(16)25-23(30-18)31-22-27-26-21(28(22)15-8-2-1-3-9-15)19-13-14-7-4-5-11-17(14)29-19/h1-13H.
What are the key properties of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole?
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole has a molecular weight of 477.04 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-chloro-1,3-benzothiazole is sourced from PubChem (CID 18708276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).