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

C21H16FNO2S2 — CID 87461372

IUPAC4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one
SMILESCC(C)c1cnc(Sc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)s1
InChIInChI=1S/C21H16FNO2S2/c1-12(2)19-11-23-21(27-19)26-15-7-8-16-17(10-20(24)25-18(16)9-15)13-3-5-14(22)6-4-13/h3-12H,1-2H3
InChIKeyHLZNZHDTCPTAJN-UHFFFAOYSA-N
MW397.50 g/mol
LogP6.33
Rot. Bonds4

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

4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one (PubChem CID 87461372) has the molecular formula C21H16FNO2S2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one
PubChem CID87461372
Molecular FormulaC21H16FNO2S2
Molecular Weight397.50 g/mol
Exact Mass397.06
IUPAC Name4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one
SMILESCC(C)c1cnc(Sc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)s1
InChIInChI=1S/C21H16FNO2S2/c1-12(2)19-11-23-21(27-19)26-15-7-8-16-17(10-20(24)25-18(16)9-15)13-3-5-14(22)6-4-13/h3-12H,1-2H3
InChIKeyHLZNZHDTCPTAJN-UHFFFAOYSA-N
XLogP6.33
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one (CID 87461372) is 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one is CC(C)c1cnc(Sc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)s1.
What is the InChIKey of 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one?
The InChIKey is HLZNZHDTCPTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2S2/c1-12(2)19-11-23-21(27-19)26-15-7-8-16-17(10-20(24)25-18(16)9-15)13-3-5-14(22)6-4-13/h3-12H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one?
4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one has a molecular weight of 397.50 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-[(5-propan-2-yl-1,3-thiazol-2-yl)sulfanyl]chromen-2-one is sourced from PubChem (CID 87461372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).