N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide

C20H19FN2OS — CID 41019387

IUPACN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H19FN2OS/c1-4-9-23-17-11-13(2)10-14(3)19(17)25-20(23)22-18(24)12-15-5-7-16(21)8-6-15/h4-8,10-11H,1,9,12H2,2-3H3/b22-20-
InChIKeyGNRKGARIORHULY-XDOYNYLZSA-N
MW354.45 g/mol
LogP4.31
Rot. Bonds4

About N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide (PubChem CID 41019387) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
PubChem CID41019387
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C20H19FN2OS/c1-4-9-23-17-11-13(2)10-14(3)19(17)25-20(23)22-18(24)12-15-5-7-16(21)8-6-15/h4-8,10-11H,1,9,12H2,2-3H3/b22-20-
InChIKeyGNRKGARIORHULY-XDOYNYLZSA-N
XLogP4.31
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697900
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2,4,6-trimethylphenyl)acetamide
CID 43944830
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 43944695
2-(4-methylsulfanylphenyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126426
4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055342
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
CID 40694396
2-(2,4-dimethylphenyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42524680
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
2-(4-ethylsulfonylphenyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126899

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide (CID 41019387) is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The InChIKey is GNRKGARIORHULY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-4-9-23-17-11-13(2)10-14(3)19(17)25-20(23)22-18(24)12-15-5-7-16(21)8-6-15/h4-8,10-11H,1,9,12H2,2-3H3/b22-20-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide has a molecular weight of 354.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41019387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).