N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

C26H18BrN5OS2 — CID 155533843

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H18BrN5OS2/c27-20-13-11-17(12-14-20)21-15-34-25(28-21)29-22(33)16-35-26-30-23(18-7-3-1-4-8-18)24(31-32-26)19-9-5-2-6-10-19/h1-15H,16H2,(H,28,29,33)
InChIKeyQWHKEZQJDLVJKS-UHFFFAOYSA-N
MW560.50 g/mol
LogP6.82
Rot. Bonds7

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 155533843) has the molecular formula C26H18BrN5OS2 and a molecular weight of 560.50 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID155533843
Molecular FormulaC26H18BrN5OS2
Molecular Weight560.50 g/mol
Exact Mass559.01
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H18BrN5OS2/c27-20-13-11-17(12-14-20)21-15-34-25(28-21)29-22(33)16-35-26-30-23(18-7-3-1-4-8-18)24(31-32-26)19-9-5-2-6-10-19/h1-15H,16H2,(H,28,29,33)
InChIKeyQWHKEZQJDLVJKS-UHFFFAOYSA-N
XLogP6.82
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 155533843) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is QWHKEZQJDLVJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN5OS2/c27-20-13-11-17(12-14-20)21-15-34-25(28-21)29-22(33)16-35-26-30-23(18-7-3-1-4-8-18)24(31-32-26)19-9-5-2-6-10-19/h1-15H,16H2,(H,28,29,33).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 560.50 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 155533843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).