2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

C12H13BrN2O2S — CID 71709637

IUPAC2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(Br)nc1C(=O)NCc1ccco1
InChIInChI=1S/C12H13BrN2O2S/c1-7(2)10-9(15-12(13)18-10)11(16)14-6-8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyLXVJEOZIDQCGDT-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.55
Rot. Bonds4

About 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide

2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 71709637) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID71709637
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(Br)nc1C(=O)NCc1ccco1
InChIInChI=1S/C12H13BrN2O2S/c1-7(2)10-9(15-12(13)18-10)11(16)14-6-8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyLXVJEOZIDQCGDT-UHFFFAOYSA-N
XLogP3.55
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide (CID 71709637) is 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1sc(Br)nc1C(=O)NCc1ccco1.
What is the InChIKey of 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is LXVJEOZIDQCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-7(2)10-9(15-12(13)18-10)11(16)14-6-8-4-3-5-17-8/h3-5,7H,6H2,1-2H3,(H,14,16).
What are the key properties of 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide?
2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 329.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(furan-2-ylmethyl)-5-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71709637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).