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

C20H12ClN3O2S — CID 118710851

IUPAC3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn2nc(Cc3ccc(Cl)cc3)sc2n1
InChIInChI=1S/C20H12ClN3O2S/c21-14-7-5-12(6-8-14)9-18-23-24-11-16(22-20(24)27-18)15-10-13-3-1-2-4-17(13)26-19(15)25/h1-8,10-11H,9H2
InChIKeySKLITWCWYKTHGH-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.81
Rot. Bonds3

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

3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one (PubChem CID 118710851) has the molecular formula C20H12ClN3O2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one
PubChem CID118710851
Molecular FormulaC20H12ClN3O2S
Molecular Weight393.86 g/mol
Exact Mass393.03
IUPAC Name3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn2nc(Cc3ccc(Cl)cc3)sc2n1
InChIInChI=1S/C20H12ClN3O2S/c21-14-7-5-12(6-8-14)9-18-23-24-11-16(22-20(24)27-18)15-10-13-3-1-2-4-17(13)26-19(15)25/h1-8,10-11H,9H2
InChIKeySKLITWCWYKTHGH-UHFFFAOYSA-N
XLogP4.81
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one
CID 56964291
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
3-[1-(4-chlorophenyl)-2-prop-2-enylsulfanylimidazol-4-yl]chromen-2-one
CID 23793675
2-(2-oxochromen-3-yl)imidazo[2,1-b][1,3]benzothiazole-6-sulfonamide
CID 71570660
3-[4-[4-[2,6-bis(2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(2-oxochromen-3-yl)-2-pyridinyl]chromen-2-one
CID 155815853
3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
CID 3139702
2-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]ethanamine
CID 28750647
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 705931
2-[1-(2,4-dichlorophenyl)-4-(2-oxochromen-3-yl)imidazol-2-yl]sulfanylacetonitrile
CID 23987672
2-chloro-6-(2-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 151708772
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
3-(1,2,5-oxadiazol-3-yl)chromen-2-one
CID 141396662

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one (CID 118710851) is 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1cn2nc(Cc3ccc(Cl)cc3)sc2n1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one?
The InChIKey is SKLITWCWYKTHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2S/c21-14-7-5-12(6-8-14)9-18-23-24-11-16(22-20(24)27-18)15-10-13-3-1-2-4-17(13)26-19(15)25/h1-8,10-11H,9H2.
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one?
3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one has a molecular weight of 393.86 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one is sourced from PubChem (CID 118710851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).