(3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one

C18H14ClN3O2S — CID 1264026

IUPAC(3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one
SMILESCCc1nnc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H14ClN3O2S/c1-2-15-20-21-17(25-15)22-16(23)13-5-3-4-6-14(13)18(22,24)11-7-9-12(19)10-8-11/h3-10,24H,2H2,1H3/t18-/m0/s1
InChIKeyYEBVGDMPUBTTSZ-SFHVURJKSA-N
MW371.85 g/mol
LogP3.61
Rot. Bonds3

About (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one

(3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one (PubChem CID 1264026) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one
PubChem CID1264026
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name(3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one
SMILESCCc1nnc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H14ClN3O2S/c1-2-15-20-21-17(25-15)22-16(23)13-5-3-4-6-14(13)18(22,24)11-7-9-12(19)10-8-11/h3-10,24H,2H2,1H3/t18-/m0/s1
InChIKeyYEBVGDMPUBTTSZ-SFHVURJKSA-N
XLogP3.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
CID 58433814
2-[(2-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
CID 118596981
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
5-(4-chlorophenyl)-2,2-dimethyl-3H-imidazo[1,2-b]isoindol-5-ol
CID 10805108
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155915672
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-hydroxy-4H-1,2,4-benzotriazin-3-one
CID 46259727
[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161331
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
2-(diethylamino)-3-hydroxy-3-phenylisoindol-1-one
CID 5121880
3-hydroxy-2-(4-iodophenyl)-3-phenylisoindol-1-one
CID 4247568
(3S)-3-hydroxy-3-phenyl-2-(trimethylsilylmethyl)isoindol-1-one
CID 124628887
[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044205

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one (CID 1264026) is (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one is CCc1nnc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)s1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one?
The InChIKey is YEBVGDMPUBTTSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-2-15-20-21-17(25-15)22-16(23)13-5-3-4-6-14(13)18(22,24)11-7-9-12(19)10-8-11/h3-10,24H,2H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one?
(3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one has a molecular weight of 371.85 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxyisoindol-1-one is sourced from PubChem (CID 1264026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).