6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

C17H9BrFN3O2S — CID 1119356

IUPAC6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nnc(Nc2ccc(F)cc2)s1
InChIInChI=1S/C17H9BrFN3O2S/c18-10-1-6-14-9(7-10)8-13(16(23)24-14)15-21-22-17(25-15)20-12-4-2-11(19)3-5-12/h1-8H,(H,20,22)
InChIKeyNIQOZLOEKWYMIZ-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.96
Rot. Bonds3

About 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 1119356) has the molecular formula C17H9BrFN3O2S and a molecular weight of 418.25 g/mol. Its IUPAC name is 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID1119356
Molecular FormulaC17H9BrFN3O2S
Molecular Weight418.25 g/mol
Exact Mass416.96
IUPAC Name6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nnc(Nc2ccc(F)cc2)s1
InChIInChI=1S/C17H9BrFN3O2S/c18-10-1-6-14-9(7-10)8-13(16(23)24-14)15-21-22-17(25-15)20-12-4-2-11(19)3-5-12/h1-8H,(H,20,22)
InChIKeyNIQOZLOEKWYMIZ-UHFFFAOYSA-N
XLogP4.96
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734
3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 767294
6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2312673
6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2911952
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
6-bromo-3-(6-fluoroimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
CID 1119398
2-bromo-5-(5-fluoro-1-benzofuran-2-yl)-1,3,4-thiadiazole
CID 114734262
6-bromo-3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 22310249
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3309785
4-chloro-6-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
CID 137210050

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 1119356) is 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1nnc(Nc2ccc(F)cc2)s1.
What is the InChIKey of 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is NIQOZLOEKWYMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrFN3O2S/c18-10-1-6-14-9(7-10)8-13(16(23)24-14)15-21-22-17(25-15)20-12-4-2-11(19)3-5-12/h1-8H,(H,20,22).
What are the key properties of 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 418.25 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 1119356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).