(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride

C20H20ClN3OS — CID 18527656

IUPAC(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)Nc2nccs2)N1.Cl
InChIInChI=1S/C20H19N3OS.ClH/c1-20(2)12-16-14-6-4-3-5-13(14)7-8-15(16)17(23-20)11-18(24)22-19-21-9-10-25-19;/h3-11,23H,12H2,1-2H3,(H,21,22,24);1H/b17-11-;
InChIKeyQLCMHHWKDJHBDI-CULRIWENSA-N
MW385.92 g/mol
LogP4.62
Rot. Bonds2

About (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride

(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride (PubChem CID 18527656) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
PubChem CID18527656
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)Nc2nccs2)N1.Cl
InChIInChI=1S/C20H19N3OS.ClH/c1-20(2)12-16-14-6-4-3-5-13(14)7-8-15(16)17(23-20)11-18(24)22-19-21-9-10-25-19;/h3-11,23H,12H2,1-2H3,(H,21,22,24);1H/b17-11-;
InChIKeyQLCMHHWKDJHBDI-CULRIWENSA-N
XLogP4.62
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
CID 4108389
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 5296655
(2Z)-2-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]-N-(1,3-thiazol-2-yl)acetamide
CID 23428690
3,3-diphenyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 154975421
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
3-ethyl-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 63140720
2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 5263562
3,3-dicyclopropyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 47299476
(3S)-3-naphthalen-1-yl-3-pyrrol-1-yl-N-(1,3-thiazol-2-yl)propanamide
CID 125123997
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
2-methyl-2-naphthalen-2-yloxy-N-(1,3-thiazol-2-yl)propanamide
CID 24962327

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride (CID 18527656) is (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride is CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)Nc2nccs2)N1.Cl.
What is the InChIKey of (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
The InChIKey is QLCMHHWKDJHBDI-CULRIWENSA-N. The full InChI is InChI=1S/C20H19N3OS.ClH/c1-20(2)12-16-14-6-4-3-5-13(14)7-8-15(16)17(23-20)11-18(24)22-19-21-9-10-25-19;/h3-11,23H,12H2,1-2H3,(H,21,22,24);1H/b17-11-;.
What are the key properties of (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
(2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride has a molecular weight of 385.92 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-N-(1,3-thiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 18527656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).