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

C20H12BrF2N3O3S — CID 3921150

IUPAC2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H12BrF2N3O3S/c21-11-1-3-15-13(6-11)10(8-24-15)5-17-19(28)26(20(29)30-17)9-18(27)25-16-4-2-12(22)7-14(16)23/h1-8,28H,9H2,(H,25,27)
InChIKeyZVCIESZAGDBNMZ-UHFFFAOYSA-N
MW492.30 g/mol
LogP4.55
Rot. Bonds4

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

2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 3921150) has the molecular formula C20H12BrF2N3O3S and a molecular weight of 492.30 g/mol. Its IUPAC name is 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID3921150
Molecular FormulaC20H12BrF2N3O3S
Molecular Weight492.30 g/mol
Exact Mass490.98
IUPAC Name2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H12BrF2N3O3S/c21-11-1-3-15-13(6-11)10(8-24-15)5-17-19(28)26(20(29)30-17)9-18(27)25-16-4-2-12(22)7-14(16)23/h1-8,28H,9H2,(H,25,27)
InChIKeyZVCIESZAGDBNMZ-UHFFFAOYSA-N
XLogP4.55
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide (CID 3921150) is 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide is O=C(Cn1c(O)c(C=C2C=Nc3ccc(Br)cc32)sc1=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is ZVCIESZAGDBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF2N3O3S/c21-11-1-3-15-13(6-11)10(8-24-15)5-17-19(28)26(20(29)30-17)9-18(27)25-16-4-2-12(22)7-14(16)23/h1-8,28H,9H2,(H,25,27).
What are the key properties of 2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide?
2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 492.30 g/mol, XLogP of 4.55, 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-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 3921150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).