4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide

C12H12Br2N2OS2 — CID 71651924

IUPAC4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cc(Br)c(Br)s2)n1
InChIInChI=1S/C12H12Br2N2OS2/c1-12(2,3)8-5-18-11(15-8)16-10(17)7-4-6(13)9(14)19-7/h4-5H,1-3H3,(H,15,16,17)
InChIKeyJYDOTSDQSWTJBG-UHFFFAOYSA-N
MW424.18 g/mol
LogP5.28
Rot. Bonds2

About 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide

4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide (PubChem CID 71651924) has the molecular formula C12H12Br2N2OS2 and a molecular weight of 424.18 g/mol. Its IUPAC name is 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
PubChem CID71651924
Molecular FormulaC12H12Br2N2OS2
Molecular Weight424.18 g/mol
Exact Mass421.88
IUPAC Name4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2cc(Br)c(Br)s2)n1
InChIInChI=1S/C12H12Br2N2OS2/c1-12(2,3)8-5-18-11(15-8)16-10(17)7-4-6(13)9(14)19-7/h4-5H,1-3H3,(H,15,16,17)
InChIKeyJYDOTSDQSWTJBG-UHFFFAOYSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.18
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide (CID 71651924) is 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide is CC(C)(C)c1csc(NC(=O)c2cc(Br)c(Br)s2)n1.
What is the InChIKey of 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is JYDOTSDQSWTJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2OS2/c1-12(2,3)8-5-18-11(15-8)16-10(17)7-4-6(13)9(14)19-7/h4-5H,1-3H3,(H,15,16,17).
What are the key properties of 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide?
4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 424.18 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(4-tert-butyl-1,3-thiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 71651924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).