2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

C20H11BrF3N3O3S — CID 137048214

IUPAC2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H11BrF3N3O3S/c21-10-1-3-13-11(6-10)9(7-25-13)5-15-19(29)27(20(30)31-15)8-16(28)26-14-4-2-12(22)17(23)18(14)24/h1-7,29H,8H2,(H,26,28)
InChIKeyBJOKQTZSTBBDST-UHFFFAOYSA-N
MW510.29 g/mol
LogP4.69
Rot. Bonds4

About 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 137048214) has the molecular formula C20H11BrF3N3O3S and a molecular weight of 510.29 g/mol. Its IUPAC name is 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID137048214
Molecular FormulaC20H11BrF3N3O3S
Molecular Weight510.29 g/mol
Exact Mass508.97
IUPAC Name2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H11BrF3N3O3S/c21-10-1-3-13-11(6-10)9(7-25-13)5-15-19(29)27(20(30)31-15)8-16(28)26-14-4-2-12(22)17(23)18(14)24/h1-7,29H,8H2,(H,26,28)
InChIKeyBJOKQTZSTBBDST-UHFFFAOYSA-N
XLogP4.69
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 137048214) is 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is O=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is BJOKQTZSTBBDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF3N3O3S/c21-10-1-3-13-11(6-10)9(7-25-13)5-15-19(29)27(20(30)31-15)8-16(28)26-14-4-2-12(22)17(23)18(14)24/h1-7,29H,8H2,(H,26,28).
What are the key properties of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 510.29 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 137048214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).