5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol

C18H11BrFN3OS — CID 137080975

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol
SMILESOc1nc(Nc2ccc(F)cc2)sc1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C18H11BrFN3OS/c19-11-1-6-15-14(8-11)10(9-21-15)7-16-17(24)23-18(25-16)22-13-4-2-12(20)3-5-13/h1-9,24H,(H,22,23)
InChIKeyWKVMEWBUHNPMSR-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.75
Rot. Bonds3

About 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol

5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol (PubChem CID 137080975) has the molecular formula C18H11BrFN3OS and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol
PubChem CID137080975
Molecular FormulaC18H11BrFN3OS
Molecular Weight416.28 g/mol
Exact Mass414.98
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol
SMILESOc1nc(Nc2ccc(F)cc2)sc1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C18H11BrFN3OS/c19-11-1-6-15-14(8-11)10(9-21-15)7-16-17(24)23-18(25-16)22-13-4-2-12(20)3-5-13/h1-9,24H,(H,22,23)
InChIKeyWKVMEWBUHNPMSR-UHFFFAOYSA-N
XLogP5.75
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol (CID 137080975) is 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol is Oc1nc(Nc2ccc(F)cc2)sc1C=C1C=Nc2ccc(Br)cc21.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol?
The InChIKey is WKVMEWBUHNPMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3OS/c19-11-1-6-15-14(8-11)10(9-21-15)7-16-17(24)23-18(25-16)22-13-4-2-12(20)3-5-13/h1-9,24H,(H,22,23).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol?
5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol has a molecular weight of 416.28 g/mol, XLogP of 5.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-2-(4-fluoroanilino)-1,3-thiazol-4-ol is sourced from PubChem (CID 137080975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).