2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H19BrN2O4S — CID 18861056

IUPAC2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)Cc2coc3ccc(Br)cc23)sc1C(=O)OCC(C)C
InChIInChI=1S/C19H19BrN2O4S/c1-10(2)8-26-18(24)17-11(3)21-19(27-17)22-16(23)6-12-9-25-15-5-4-13(20)7-14(12)15/h4-5,7,9-10H,6,8H2,1-3H3,(H,21,22,23)
InChIKeyUHBUNFKWINJTGA-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.95
Rot. Bonds6

About 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18861056) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18861056
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)Cc2coc3ccc(Br)cc23)sc1C(=O)OCC(C)C
InChIInChI=1S/C19H19BrN2O4S/c1-10(2)8-26-18(24)17-11(3)21-19(27-17)22-16(23)6-12-9-25-15-5-4-13(20)7-14(12)15/h4-5,7,9-10H,6,8H2,1-3H3,(H,21,22,23)
InChIKeyUHBUNFKWINJTGA-UHFFFAOYSA-N
XLogP4.95
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-methyl-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18861142
2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6624769
2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
CID 82363233
2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4500170
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23410765
2-methylpropyl 4-methyl-2-[3-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 39764131
2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1413424
2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4501714
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 112764900
2-methylpropyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84571976

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 18861056) is 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)Cc2coc3ccc(Br)cc23)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UHBUNFKWINJTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-10(2)8-26-18(24)17-11(3)21-19(27-17)22-16(23)6-12-9-25-15-5-4-13(20)7-14(12)15/h4-5,7,9-10H,6,8H2,1-3H3,(H,21,22,23).
What are the key properties of 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.34 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18861056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).