N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C15H13BrN4O2S2 — CID 132550814

IUPACN-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2csc(-c3ccc(Br)cc3)n2)S1
InChIInChI=1S/C15H13BrN4O2S2/c1-8(21)17-15-19-20(9(2)22)14(24-15)12-7-23-13(18-12)10-3-5-11(16)6-4-10/h3-7,14H,1-2H3,(H,17,19,21)
InChIKeyGWTCLHQTVUQBRP-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.57
Rot. Bonds2

About N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 132550814) has the molecular formula C15H13BrN4O2S2 and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID132550814
Molecular FormulaC15H13BrN4O2S2
Molecular Weight425.33 g/mol
Exact Mass423.97
IUPAC NameN-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(c2csc(-c3ccc(Br)cc3)n2)S1
InChIInChI=1S/C15H13BrN4O2S2/c1-8(21)17-15-19-20(9(2)22)14(24-15)12-7-23-13(18-12)10-3-5-11(16)6-4-10/h3-7,14H,1-2H3,(H,17,19,21)
InChIKeyGWTCLHQTVUQBRP-UHFFFAOYSA-N
XLogP3.57
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 132550814) is N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(c2csc(-c3ccc(Br)cc3)n2)S1.
What is the InChIKey of N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is GWTCLHQTVUQBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S2/c1-8(21)17-15-19-20(9(2)22)14(24-15)12-7-23-13(18-12)10-3-5-11(16)6-4-10/h3-7,14H,1-2H3,(H,17,19,21).
What are the key properties of N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 425.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 132550814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).