4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

C15H12FNO3S2 — CID 87462211

IUPAC4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESCC(C)(O)c1cnc(Sc2ccc3c(F)cc(=O)oc3c2)s1
InChIInChI=1S/C15H12FNO3S2/c1-15(2,19)12-7-17-14(22-12)21-8-3-4-9-10(16)6-13(18)20-11(9)5-8/h3-7,19H,1-2H3
InChIKeySLQBIEASVPNXQJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.77
Rot. Bonds3

About 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (PubChem CID 87462211) has the molecular formula C15H12FNO3S2 and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
PubChem CID87462211
Molecular FormulaC15H12FNO3S2
Molecular Weight337.40 g/mol
Exact Mass337.02
IUPAC Name4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESCC(C)(O)c1cnc(Sc2ccc3c(F)cc(=O)oc3c2)s1
InChIInChI=1S/C15H12FNO3S2/c1-15(2,19)12-7-17-14(22-12)21-8-3-4-9-10(16)6-13(18)20-11(9)5-8/h3-7,19H,1-2H3
InChIKeySLQBIEASVPNXQJ-UHFFFAOYSA-N
XLogP3.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The IUPAC name of 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (CID 87462211) is 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.
What is the SMILES notation for 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The canonical SMILES for 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is CC(C)(O)c1cnc(Sc2ccc3c(F)cc(=O)oc3c2)s1.
What is the InChIKey of 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The InChIKey is SLQBIEASVPNXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S2/c1-15(2,19)12-7-17-14(22-12)21-8-3-4-9-10(16)6-13(18)20-11(9)5-8/h3-7,19H,1-2H3.
What are the key properties of 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one has a molecular weight of 337.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is sourced from PubChem (CID 87462211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).