4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide

C16H15BrN4O3S2 — CID 2877558

IUPAC4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
SMILESBr.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C16H14N4O3S2.BrH/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23;/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21);1H
InChIKeyULVKQCNGEABFJM-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.55
Rot. Bonds5

About 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide

4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide (PubChem CID 2877558) has the molecular formula C16H15BrN4O3S2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
PubChem CID2877558
Molecular FormulaC16H15BrN4O3S2
Molecular Weight455.36 g/mol
Exact Mass453.98
IUPAC Name4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
SMILESBr.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C16H14N4O3S2.BrH/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23;/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21);1H
InChIKeyULVKQCNGEABFJM-UHFFFAOYSA-N
XLogP4.55
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The IUPAC name of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide (CID 2877558) is 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide.
What is the SMILES notation for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The canonical SMILES for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide is Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The InChIKey is ULVKQCNGEABFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2.BrH/c1-8-13(25-16(17-8)18-9(2)21)12-7-24-15(20-12)19-11-5-3-10(4-6-11)14(22)23;/h3-7H,1-2H3,(H,19,20)(H,22,23)(H,17,18,21);1H.
What are the key properties of 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide has a molecular weight of 455.36 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide is sourced from PubChem (CID 2877558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).