5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C12H7BrN2O2S — CID 1281647

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(C=C2C=Nc3ccc(Br)cc32)s1
InChIInChI=1S/C12H7BrN2O2S/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(16)15-12(17)18-10/h1-5,16H,(H,15,17)
InChIKeyGBBOGOMIEOYHCQ-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.16
Rot. Bonds1

About 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 1281647) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID1281647
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(C=C2C=Nc3ccc(Br)cc32)s1
InChIInChI=1S/C12H7BrN2O2S/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(16)15-12(17)18-10/h1-5,16H,(H,15,17)
InChIKeyGBBOGOMIEOYHCQ-UHFFFAOYSA-N
XLogP3.16
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 1281647) is 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c(C=C2C=Nc3ccc(Br)cc32)s1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is GBBOGOMIEOYHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-7-1-2-9-8(4-7)6(5-14-9)3-10-11(16)15-12(17)18-10/h1-5,16H,(H,15,17).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 323.17 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 1281647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).