(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate

C22H18FNO5S2 — CID 174594136

IUPAC(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate
SMILESCCC(C)c1cnc(OS(=O)(=O)c2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)s1
InChIInChI=1S/C22H18FNO5S2/c1-3-13(2)20-12-24-22(30-20)29-31(26,27)16-8-9-17-18(11-21(25)28-19(17)10-16)14-4-6-15(23)7-5-14/h4-13H,3H2,1-2H3
InChIKeyASSMEOBIYBCNMF-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.34
Rot. Bonds6

About (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate

(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate (PubChem CID 174594136) has the molecular formula C22H18FNO5S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate.

Molecular Properties

Compound Name(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate
PubChem CID174594136
Molecular FormulaC22H18FNO5S2
Molecular Weight459.52 g/mol
Exact Mass459.06
IUPAC Name(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate
SMILESCCC(C)c1cnc(OS(=O)(=O)c2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)s1
InChIInChI=1S/C22H18FNO5S2/c1-3-13(2)20-12-24-22(30-20)29-31(26,27)16-8-9-17-18(11-21(25)28-19(17)10-16)14-4-6-15(23)7-5-14/h4-13H,3H2,1-2H3
InChIKeyASSMEOBIYBCNMF-UHFFFAOYSA-N
XLogP5.34
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 143782542
7-(aminomethyl)-4-(4-fluorophenyl)chromen-2-one
CID 46845380
7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
CID 174551414
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
CID 154699172
7-ethoxy-4-phenylchromen-2-one
CID 678937
4-(4-fluorophenyl)-7-[[5-[hydroxy(diphenyl)methyl]-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
CID 87463439
4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 11855901
7-[[5-[3-(1,3-dioxolan-2-yl)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,3-thiazol-2-yl]sulfanyl]-4-(4-fluorophenyl)chromen-2-one
CID 59814857
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
CID 72546247
bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
CID 71945472

Frequently Asked Questions

What is the IUPAC name of (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate?
The IUPAC name of (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate (CID 174594136) is (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate.
What is the SMILES notation for (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate?
The canonical SMILES for (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate is CCC(C)c1cnc(OS(=O)(=O)c2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)s1.
What is the InChIKey of (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate?
The InChIKey is ASSMEOBIYBCNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO5S2/c1-3-13(2)20-12-24-22(30-20)29-31(26,27)16-8-9-17-18(11-21(25)28-19(17)10-16)14-4-6-15(23)7-5-14/h4-13H,3H2,1-2H3.
What are the key properties of (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate?
(5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate has a molecular weight of 459.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butan-2-yl-1,3-thiazol-2-yl) 4-(4-fluorophenyl)-2-oxochromene-7-sulfonate is sourced from PubChem (CID 174594136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).