5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C13H13BrN2O3S2 — CID 119235171

IUPAC5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H13BrN2O3S2/c14-8-5-10(20-6-8)13-16-9(7-21-13)12(19)15-4-2-1-3-11(17)18/h5-7H,1-4H2,(H,15,19)(H,17,18)
InChIKeyDWLUBYDXRQJSNE-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.62
Rot. Bonds7

About 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 119235171) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID119235171
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC Name5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C13H13BrN2O3S2/c14-8-5-10(20-6-8)13-16-9(7-21-13)12(19)15-4-2-1-3-11(17)18/h5-7H,1-4H2,(H,15,19)(H,17,18)
InChIKeyDWLUBYDXRQJSNE-UHFFFAOYSA-N
XLogP3.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromothiophen-2-yl)-N-[3-(thiophene-2-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
CID 52816467
2-(4-bromothiophen-2-yl)-N-[3-(cyclopropylmethoxy)propyl]-1,3-thiazole-4-carboxamide
CID 55929254
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
2-(4-bromothiophen-2-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 51136003
4-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43355092
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951
5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119234517
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 119235171) is 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is DWLUBYDXRQJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c14-8-5-10(20-6-8)13-16-9(7-21-13)12(19)15-4-2-1-3-11(17)18/h5-7H,1-4H2,(H,15,19)(H,17,18).
What are the key properties of 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 389.30 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119235171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).