6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

C22H14ClN3O3S — CID 46395046

IUPAC6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1ccccc1-c1noc(Cc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)n1
InChIInChI=1S/C22H14ClN3O3S/c1-12-4-2-3-5-15(12)21-25-19(29-26-21)10-20-24-17(11-30-20)16-9-13-8-14(23)6-7-18(13)28-22(16)27/h2-9,11H,10H2,1H3
InChIKeyOMTIFGJZSJZTEY-UHFFFAOYSA-N
MW435.89 g/mol
LogP5.52
Rot. Bonds4

About 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 46395046) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID46395046
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCc1ccccc1-c1noc(Cc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)n1
InChIInChI=1S/C22H14ClN3O3S/c1-12-4-2-3-5-15(12)21-25-19(29-26-21)10-20-24-17(11-30-20)16-9-13-8-14(23)6-7-18(13)28-22(16)27/h2-9,11H,10H2,1H3
InChIKeyOMTIFGJZSJZTEY-UHFFFAOYSA-N
XLogP5.52
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 46395046) is 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is Cc1ccccc1-c1noc(Cc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)n1.
What is the InChIKey of 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is OMTIFGJZSJZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c1-12-4-2-3-5-15(12)21-25-19(29-26-21)10-20-24-17(11-30-20)16-9-13-8-14(23)6-7-18(13)28-22(16)27/h2-9,11H,10H2,1H3.
What are the key properties of 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 435.89 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 46395046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).