5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide

C12H11BrN2O2S — CID 698455

IUPAC5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1
InChIInChI=1S/C12H11BrN2O2S/c13-10-6-5-8(17-10)11(16)15-12-14-7-3-1-2-4-9(7)18-12/h5-6H,1-4H2,(H,14,15,16)
InChIKeyWQYVSCOZKKSBGE-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.63
Rot. Bonds2

About 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide

5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 698455) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
PubChem CID698455
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1
InChIInChI=1S/C12H11BrN2O2S/c13-10-6-5-8(17-10)11(16)15-12-14-7-3-1-2-4-9(7)18-12/h5-6H,1-4H2,(H,14,15,16)
InChIKeyWQYVSCOZKKSBGE-UHFFFAOYSA-N
XLogP3.63
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 698455) is 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is WQYVSCOZKKSBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-6-5-8(17-10)11(16)15-12-14-7-3-1-2-4-9(7)18-12/h5-6H,1-4H2,(H,14,15,16).
What are the key properties of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 327.20 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 698455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).