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

C19H12BrFN2O2S — CID 137083602

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=Nc3ccc(Br)cc32)c(O)n1Cc1ccc(F)cc1
InChIInChI=1S/C19H12BrFN2O2S/c20-13-3-6-16-15(8-13)12(9-22-16)7-17-18(24)23(19(25)26-17)10-11-1-4-14(21)5-2-11/h1-9,24H,10H2
InChIKeyQVLLQTOUODLRFA-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.82
Rot. Bonds3

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

5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 137083602) has the molecular formula C19H12BrFN2O2S and a molecular weight of 431.29 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
PubChem CID137083602
Molecular FormulaC19H12BrFN2O2S
Molecular Weight431.29 g/mol
Exact Mass429.98
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=Nc3ccc(Br)cc32)c(O)n1Cc1ccc(F)cc1
InChIInChI=1S/C19H12BrFN2O2S/c20-13-3-6-16-15(8-13)12(9-22-16)7-17-18(24)23(19(25)26-17)10-11-1-4-14(21)5-2-11/h1-9,24H,10H2
InChIKeyQVLLQTOUODLRFA-UHFFFAOYSA-N
XLogP4.82
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one (CID 137083602) is 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one is O=c1sc(C=C2C=Nc3ccc(Br)cc32)c(O)n1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is QVLLQTOUODLRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN2O2S/c20-13-3-6-16-15(8-13)12(9-22-16)7-17-18(24)23(19(25)26-17)10-11-1-4-14(21)5-2-11/h1-9,24H,10H2.
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one?
5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 431.29 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-3-[(4-fluorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 137083602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).