3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one

C21H13ClN2O2S — CID 4636717

IUPAC3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn2cc(Cc3ccc(Cl)cc3)sc2n1
InChIInChI=1S/C21H13ClN2O2S/c22-15-7-5-13(6-8-15)9-16-11-24-12-18(23-21(24)27-16)17-10-14-3-1-2-4-19(14)26-20(17)25/h1-8,10-12H,9H2
InChIKeyLVEVJOVLNTWGHU-UHFFFAOYSA-N
MW392.87 g/mol
LogP5.41
Rot. Bonds3

About 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one

3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one (PubChem CID 4636717) has the molecular formula C21H13ClN2O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one
PubChem CID4636717
Molecular FormulaC21H13ClN2O2S
Molecular Weight392.87 g/mol
Exact Mass392.04
IUPAC Name3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn2cc(Cc3ccc(Cl)cc3)sc2n1
InChIInChI=1S/C21H13ClN2O2S/c22-15-7-5-13(6-8-15)9-16-11-24-12-18(23-21(24)27-16)17-10-14-3-1-2-4-19(14)26-20(17)25/h1-8,10-12H,9H2
InChIKeyLVEVJOVLNTWGHU-UHFFFAOYSA-N
XLogP5.41
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one (CID 4636717) is 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1cn2cc(Cc3ccc(Cl)cc3)sc2n1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one?
The InChIKey is LVEVJOVLNTWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O2S/c22-15-7-5-13(6-8-15)9-16-11-24-12-18(23-21(24)27-16)17-10-14-3-1-2-4-19(14)26-20(17)25/h1-8,10-12H,9H2.
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one?
3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one has a molecular weight of 392.87 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]chromen-2-one is sourced from PubChem (CID 4636717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).