6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one

C15H10ClN3O2S — CID 56964291

IUPAC6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one
SMILESCCc1nn2cc(-c3cc4cc(Cl)ccc4oc3=O)nc2s1
InChIInChI=1S/C15H10ClN3O2S/c1-2-13-18-19-7-11(17-15(19)22-13)10-6-8-5-9(16)3-4-12(8)21-14(10)20/h3-7H,2H2,1H3
InChIKeyMTSMMPCDTGUXEU-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.78
Rot. Bonds2

About 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one

6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one (PubChem CID 56964291) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one
PubChem CID56964291
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one
SMILESCCc1nn2cc(-c3cc4cc(Cl)ccc4oc3=O)nc2s1
InChIInChI=1S/C15H10ClN3O2S/c1-2-13-18-19-7-11(17-15(19)22-13)10-6-8-5-9(16)3-4-12(8)21-14(10)20/h3-7H,2H2,1H3
InChIKeyMTSMMPCDTGUXEU-UHFFFAOYSA-N
XLogP3.78
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.78
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

3-[2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]chromen-2-one
CID 118710851
6-(2,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209454
6-(1,3-dimethylpyrazol-4-yl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646225
6-(2,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646364
6-[(3-chlorophenyl)methoxy]-2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1,3-benzoxazole
CID 118068447
2-(5-chloro-1-benzofuran-2-yl)-6-methylimidazo[2,1-b][1,3]benzothiazole
CID 44607261
2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 602171
2-ethyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209802
3-(4-aminophenyl)-6-chlorochromen-2-one
CID 86096561
6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
CID 21465611
6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
CID 46395046
6-chloro-3-[2-(4-propoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 2911881

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
The IUPAC name of 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one (CID 56964291) is 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one.
What is the SMILES notation for 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
The canonical SMILES for 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one is CCc1nn2cc(-c3cc4cc(Cl)ccc4oc3=O)nc2s1.
What is the InChIKey of 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
The InChIKey is MTSMMPCDTGUXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c1-2-13-18-19-7-11(17-15(19)22-13)10-6-8-5-9(16)3-4-12(8)21-14(10)20/h3-7H,2H2,1H3.
What are the key properties of 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one?
6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one has a molecular weight of 331.78 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)chromen-2-one is sourced from PubChem (CID 56964291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).