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

C17H17BrN4O3S2 — CID 5344979

IUPAC4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H16N4O3S2.BrH/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24;/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22);1H
InChIKeyCDYGOVROKVJWBP-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.94
Rot. Bonds6

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

4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide (PubChem CID 5344979) has the molecular formula C17H17BrN4O3S2 and a molecular weight of 469.39 g/mol. Its IUPAC name is 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
PubChem CID5344979
Molecular FormulaC17H17BrN4O3S2
Molecular Weight469.39 g/mol
Exact Mass467.99
IUPAC Name4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
SMILESBr.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H16N4O3S2.BrH/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24;/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22);1H
InChIKeyCDYGOVROKVJWBP-UHFFFAOYSA-N
XLogP4.94
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate
CID 2230892
N-[5-[2-(4-acetamidoanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
CID 2877340
N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
CID 2877527
N-[5-[2-(benzylamino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 1144645
N-[5-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2226077
3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
CID 87682710
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
CID 11989643
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 2384167
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
N-[5-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 1255045

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The IUPAC name of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide (CID 5344979) is 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide.
What is the SMILES notation for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The canonical SMILES for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide is Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
The InChIKey is CDYGOVROKVJWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2.BrH/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24;/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22);1H.
What are the key properties of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide?
4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide has a molecular weight of 469.39 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide is sourced from PubChem (CID 5344979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).