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

C25H15ClN4S3 — CID 18707982

IUPAC2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESClc1ccc(-c2csc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C25H15ClN4S3/c26-18-12-10-16(11-13-18)20-15-31-25(27-20)33-24-29-28-23(30(24)19-7-2-1-3-8-19)22-14-17-6-4-5-9-21(17)32-22/h1-15H
InChIKeyKYZWFDKLDWBUAQ-UHFFFAOYSA-N
MW503.08 g/mol
LogP8.08
Rot. Bonds5

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

2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 18707982) has the molecular formula C25H15ClN4S3 and a molecular weight of 503.08 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID18707982
Molecular FormulaC25H15ClN4S3
Molecular Weight503.08 g/mol
Exact Mass502.01
IUPAC Name2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole
SMILESClc1ccc(-c2csc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)n2)cc1
InChIInChI=1S/C25H15ClN4S3/c26-18-12-10-16(11-13-18)20-15-31-25(27-20)33-24-29-28-23(30(24)19-7-2-1-3-8-19)22-14-17-6-4-5-9-21(17)32-22/h1-15H
InChIKeyKYZWFDKLDWBUAQ-UHFFFAOYSA-N
XLogP8.08
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 58.08
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-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole (CID 18707982) is 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole is Clc1ccc(-c2csc(Sc3nnc(-c4cc5ccccc5s4)n3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is KYZWFDKLDWBUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4S3/c26-18-12-10-16(11-13-18)20-15-31-25(27-20)33-24-29-28-23(30(24)19-7-2-1-3-8-19)22-14-17-6-4-5-9-21(17)32-22/h1-15H.
What are the key properties of 2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole?
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 503.08 g/mol, XLogP of 8.08, 5 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-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 18707982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).