2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide

C11H6Br2N2O2S2 — CID 107963837

IUPAC2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1ncc(C#CCO)s1)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2N2O2S2/c12-8-4-7(9(13)19-8)10(17)15-11-14-5-6(18-11)2-1-3-16/h4-5,16H,3H2,(H,14,15,17)
InChIKeyXNPHJIXVCWJSCG-UHFFFAOYSA-N
MW422.12 g/mol
LogP3.33
Rot. Bonds2

About 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide

2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide (PubChem CID 107963837) has the molecular formula C11H6Br2N2O2S2 and a molecular weight of 422.12 g/mol. Its IUPAC name is 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
PubChem CID107963837
Molecular FormulaC11H6Br2N2O2S2
Molecular Weight422.12 g/mol
Exact Mass419.82
IUPAC Name2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1ncc(C#CCO)s1)c1cc(Br)sc1Br
InChIInChI=1S/C11H6Br2N2O2S2/c12-8-4-7(9(13)19-8)10(17)15-11-14-5-6(18-11)2-1-3-16/h4-5,16H,3H2,(H,14,15,17)
InChIKeyXNPHJIXVCWJSCG-UHFFFAOYSA-N
XLogP3.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dibromothiophene-3-carboxamide
CID 107963974
5-chloro-2-fluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60801881
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 60801885
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 60800833
3-ethyl-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-6-methylpyridazine-4-carboxamide
CID 104671780
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 60801691
3-chloro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60800822
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60799964
1-(2,5-dichlorophenyl)-3-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]urea
CID 60803434
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzamide
CID 82798665
3-(dimethylamino)-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60801542
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 60800501

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide (CID 107963837) is 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide is O=C(Nc1ncc(C#CCO)s1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The InChIKey is XNPHJIXVCWJSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2N2O2S2/c12-8-4-7(9(13)19-8)10(17)15-11-14-5-6(18-11)2-1-3-16/h4-5,16H,3H2,(H,14,15,17).
What are the key properties of 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 422.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 107963837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).