N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide

C17H17BrN4O2S2 — CID 24761066

IUPACN-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide
SMILESBr.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1
InChIInChI=1S/C17H16N4O2S2.BrH/c1-9-15(25-17(18-9)19-11(3)23)14-8-24-16(21-14)20-13-6-4-5-12(7-13)10(2)22;/h4-8H,1-3H3,(H,20,21)(H,18,19,23);1H
InChIKeyVXGDOHNGBOYCDR-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.06
Rot. Bonds5

About N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide

N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide (PubChem CID 24761066) has the molecular formula C17H17BrN4O2S2 and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide
PubChem CID24761066
Molecular FormulaC17H17BrN4O2S2
Molecular Weight453.39 g/mol
Exact Mass452.00
IUPAC NameN-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide
SMILESBr.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1
InChIInChI=1S/C17H16N4O2S2.BrH/c1-9-15(25-17(18-9)19-11(3)23)14-8-24-16(21-14)20-13-6-4-5-12(7-13)10(2)22;/h4-8H,1-3H3,(H,20,21)(H,18,19,23);1H
InChIKeyVXGDOHNGBOYCDR-UHFFFAOYSA-N
XLogP5.06
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide?
The IUPAC name of N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide (CID 24761066) is N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide.
What is the SMILES notation for N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide?
The canonical SMILES for N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide is Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1.
What is the InChIKey of N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide?
The InChIKey is VXGDOHNGBOYCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2.BrH/c1-9-15(25-17(18-9)19-11(3)23)14-8-24-16(21-14)20-13-6-4-5-12(7-13)10(2)22;/h4-8H,1-3H3,(H,20,21)(H,18,19,23);1H.
What are the key properties of N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide?
N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide has a molecular weight of 453.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-acetylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;hydrobromide is sourced from PubChem (CID 24761066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).