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

C16H17BrN4O2S2 — CID 2877581

IUPACN-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIInChI=1S/C16H16N4O2S2.BrH/c1-3-13(22)20-16-17-9(2)14(24-16)12-8-23-15(19-12)18-10-4-6-11(21)7-5-10;/h4-8,21H,3H2,1-2H3,(H,18,19)(H,17,20,22);1H
InChIKeyWGGGNNSHWMLVNV-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.95
Rot. Bonds5

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

N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide (PubChem CID 2877581) has the molecular formula C16H17BrN4O2S2 and a molecular weight of 441.38 g/mol. Its IUPAC name is N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide.

Molecular Properties

Compound NameN-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
PubChem CID2877581
Molecular FormulaC16H17BrN4O2S2
Molecular Weight441.38 g/mol
Exact Mass440.00
IUPAC NameN-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIInChI=1S/C16H16N4O2S2.BrH/c1-3-13(22)20-16-17-9(2)14(24-16)12-8-23-15(19-12)18-10-4-6-11(21)7-5-10;/h4-8,21H,3H2,1-2H3,(H,18,19)(H,17,20,22);1H
InChIKeyWGGGNNSHWMLVNV-UHFFFAOYSA-N
XLogP4.95
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
The IUPAC name of N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide (CID 2877581) is N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide.
What is the SMILES notation for N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
The canonical SMILES for N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide is Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1.
What is the InChIKey of N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
The InChIKey is WGGGNNSHWMLVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2.BrH/c1-3-13(22)20-16-17-9(2)14(24-16)12-8-23-15(19-12)18-10-4-6-11(21)7-5-10;/h4-8,21H,3H2,1-2H3,(H,18,19)(H,17,20,22);1H.
What are the key properties of N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide?
N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide has a molecular weight of 441.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide is sourced from PubChem (CID 2877581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).