8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one

C22H19ClN2O3S — CID 118882116

About 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one

8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 118882116) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

• Compound Name: 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one
• PubChem CID: 118882116
• Molecular Formula: C22H19ClN2O3S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.08
• IUPAC Name: 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one
• SMILES: Cc1cccc(OC(C)C)c1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1
• InChI: InChI=1S/C22H19ClN2O3S/c1-12(2)27-18-9-4-6-13(3)19(18)25-22-24-17(11-29-22)15-10-14-7-5-8-16(23)20(14)28-21(15)26/h4-12H,1-3H3,(H,24,25)
• InChIKey: FWTRCMFPFOWIOO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one?

The IUPAC name of 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one (CID 118882116) is 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one.

What is the SMILES notation for 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one?

The canonical SMILES for 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one is Cc1cccc(OC(C)C)c1Nc1nc(-c2cc3cccc(Cl)c3oc2=O)cs1.

What is the InChIKey of 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one?

The InChIKey is FWTRCMFPFOWIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-12(2)27-18-9-4-6-13(3)19(18)25-22-24-17(11-29-22)15-10-14-7-5-8-16(23)20(14)28-21(15)26/h4-12H,1-3H3,(H,24,25).

What are the key properties of 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one?

8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 426.93 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 118882116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).