(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one

C18H21N3O2S — CID 5423172

IUPAC(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one
SMILESC/C(C[C@@H]1CC(C)(C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H21N3O2S/c1-12(9-14-10-18(2,3)23-16(14)22)20-21-17-19-15(11-24-17)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,19,21)/b20-12+/t14-/m1/s1
InChIKeySQMFKXYGJMHGHJ-MQMKENTISA-N
MW343.45 g/mol
LogP4.33
Rot. Bonds5

About (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one

(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one (PubChem CID 5423172) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one
PubChem CID5423172
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one
SMILESC/C(C[C@@H]1CC(C)(C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H21N3O2S/c1-12(9-14-10-18(2,3)23-16(14)22)20-21-17-19-15(11-24-17)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,19,21)/b20-12+/t14-/m1/s1
InChIKeySQMFKXYGJMHGHJ-MQMKENTISA-N
XLogP4.33
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 889562
2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3830647
4-phenyl-N-[(E)-1-quinoxalin-2-ylethylideneamino]-1,3-thiazol-2-amine
CID 43835823
ethyl (2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoate
CID 13157648
(2E)-3-cyclohexa-2,4-dien-1-yl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propanoic acid
CID 90334712
(2E)-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propan-1-ol
CID 59364038
4-(4-methoxyphenyl)-N-[(Z)-1-phenylpropan-2-ylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 172886714
4-phenyl-N-(4-phenylbut-3-en-2-ylideneamino)-1,3-thiazol-2-amine
CID 2875908
2-[(E)-C-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbonimidoyl]benzene-1,3,5-triol
CID 136627447
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3136866
4,6-dimethyl-3-[3-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]butyl]-1H-quinolin-2-one
CID 138374069
N-[1-(2,6-dimethyl-4-methylsulfanylquinolin-3-yl)propan-2-ylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 172994919

Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one?
The IUPAC name of (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one (CID 5423172) is (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one.
What is the SMILES notation for (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one?
The canonical SMILES for (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one is C/C(C[C@@H]1CC(C)(C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one?
The InChIKey is SQMFKXYGJMHGHJ-MQMKENTISA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(9-14-10-18(2,3)23-16(14)22)20-21-17-19-15(11-24-17)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,19,21)/b20-12+/t14-/m1/s1.
What are the key properties of (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one?
(3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one has a molecular weight of 343.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,5-dimethyl-3-[(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]propyl]oxolan-2-one is sourced from PubChem (CID 5423172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).