(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide

C17H17N3O2S — CID 5296655

IUPAC(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)Nc2nccs2)N1
InChIInChI=1S/C17H17N3O2S/c1-17(2)10-11-5-3-4-6-12(11)13(20-17)9-14(21)15(22)19-16-18-7-8-23-16/h3-9,20H,10H2,1-2H3,(H,18,19,22)/b13-9-
InChIKeyGCHMMPLFBKKYRQ-LCYFTJDESA-N
MW327.41 g/mol
LogP2.62
Rot. Bonds3

About (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide

(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 5296655) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
PubChem CID5296655
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)Nc2nccs2)N1
InChIInChI=1S/C17H17N3O2S/c1-17(2)10-11-5-3-4-6-12(11)13(20-17)9-14(21)15(22)19-16-18-7-8-23-16/h3-9,20H,10H2,1-2H3,(H,18,19,22)/b13-9-
InChIKeyGCHMMPLFBKKYRQ-LCYFTJDESA-N
XLogP2.62
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(1,3-thiazol-2-yl)acetamide
CID 6521850
(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
CID 18527656
ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 11065621
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide
CID 2857524
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 69213241
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 823921
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
CID 69209588
2-[(4-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-yl)-1,3-dihydroindene-2-carboxamide
CID 25018995
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 4084988
3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
CID 4108389
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
N-(2,6-diethylphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108511411

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide (CID 5296655) is (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide is CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)Nc2nccs2)N1.
What is the InChIKey of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is GCHMMPLFBKKYRQ-LCYFTJDESA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-17(2)10-11-5-3-4-6-12(11)13(20-17)9-14(21)15(22)19-16-18-7-8-23-16/h3-9,20H,10H2,1-2H3,(H,18,19,22)/b13-9-.
What are the key properties of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide?
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 327.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 5296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).