5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide

C16H14BrN3O3S — CID 1257715

IUPAC5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIInChI=1S/C16H14BrN3O3S/c1-2-3-14(21)20-16-19-10-5-4-9(8-12(10)24-16)18-15(22)11-6-7-13(17)23-11/h4-8H,2-3H2,1H3,(H,18,22)(H,19,20,21)
InChIKeySLDVJBIPWVLAQQ-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.64
Rot. Bonds5

About 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide

5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide (PubChem CID 1257715) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide
PubChem CID1257715
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIInChI=1S/C16H14BrN3O3S/c1-2-3-14(21)20-16-19-10-5-4-9(8-12(10)24-16)18-15(22)11-6-7-13(17)23-11/h4-8H,2-3H2,1H3,(H,18,22)(H,19,20,21)
InChIKeySLDVJBIPWVLAQQ-UHFFFAOYSA-N
XLogP4.64
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-Ethoxy-2-benzothiazolyl)-2-furancarboxamide
CID 739343
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylfuran-2-carboxamide
CID 844341
N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 670717
N-(6-acetamido-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 958627
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 3157809
N-(1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 618279
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)furan-2-carboxamide
CID 4646592
5-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 795005
N-(6-bromo-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 896391
5-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2101616
N-(1,3-benzothiazol-2-yl)-5-methyl-N-(2-methylpropyl)furan-2-carboxamide
CID 2111813

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide (CID 1257715) is 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide is CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1.
What is the InChIKey of 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide?
The InChIKey is SLDVJBIPWVLAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-2-3-14(21)20-16-19-10-5-4-9(8-12(10)24-16)18-15(22)11-6-7-13(17)23-11/h4-8H,2-3H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide?
5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide has a molecular weight of 408.28 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide is sourced from PubChem (CID 1257715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).