9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate

C36H30Cl2N6O4S — CID 162051787

IUPAC9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate
SMILESCc1nnsc1C(=O)N1CCN2C(=O)c3ccccc3C21c1ccc(Cl)cc1.O.O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCN12
InChIInChI=1S/C20H15ClN4O2S.C16H13ClN2O.H2O/c1-12-17(28-23-22-12)19(27)25-11-10-24-18(26)15-4-2-3-5-16(15)20(24,25)13-6-8-14(21)9-7-13;17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16;/h2-9H,10-11H2,1H3;1-8,18H,9-10H2;1H2
InChIKeyRCIMSSFTLHEQDX-UHFFFAOYSA-N
MW713.65 g/mol
LogP5.09
Rot. Bonds3

About 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate

9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate (PubChem CID 162051787) has the molecular formula C36H30Cl2N6O4S and a molecular weight of 713.65 g/mol. Its IUPAC name is 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate.

Molecular Properties

Compound Name9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate
PubChem CID162051787
Molecular FormulaC36H30Cl2N6O4S
Molecular Weight713.65 g/mol
Exact Mass712.14
IUPAC Name9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate
SMILESCc1nnsc1C(=O)N1CCN2C(=O)c3ccccc3C21c1ccc(Cl)cc1.O.O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCN12
InChIInChI=1S/C20H15ClN4O2S.C16H13ClN2O.H2O/c1-12-17(28-23-22-12)19(27)25-11-10-24-18(26)15-4-2-3-5-16(15)20(24,25)13-6-8-14(21)9-7-13;17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16;/h2-9H,10-11H2,1H3;1-8,18H,9-10H2;1H2
InChIKeyRCIMSSFTLHEQDX-UHFFFAOYSA-N
XLogP5.09
TPSA130.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate with MolForge

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Related Compounds

9b-(4-Chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
CID 11315857

Frequently Asked Questions

What is the IUPAC name of 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate?
The IUPAC name of 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate (CID 162051787) is 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate.
What is the SMILES notation for 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate?
The canonical SMILES for 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate is Cc1nnsc1C(=O)N1CCN2C(=O)c3ccccc3C21c1ccc(Cl)cc1.O.O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCN12.
What is the InChIKey of 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate?
The InChIKey is RCIMSSFTLHEQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S.C16H13ClN2O.H2O/c1-12-17(28-23-22-12)19(27)25-11-10-24-18(26)15-4-2-3-5-16(15)20(24,25)13-6-8-14(21)9-7-13;17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16;/h2-9H,10-11H2,1H3;1-8,18H,9-10H2;1H2.
What are the key properties of 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate?
9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate has a molecular weight of 713.65 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one;9b-(4-chlorophenyl)-1-(4-methylthiadiazole-5-carbonyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one;hydrate is sourced from PubChem (CID 162051787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).