N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide

C20H19FN2O2S — CID 43980291

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide
SMILESC=CCn1/c(=N/C(=O)COc2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H19FN2O2S/c1-4-9-23-17-10-13(2)14(3)11-18(17)26-20(23)22-19(24)12-25-16-7-5-15(21)6-8-16/h4-8,10-11H,1,9,12H2,2-3H3/b22-20-
InChIKeyPCOAMZBLQQEGFJ-XDOYNYLZSA-N
MW370.45 g/mol
LogP4.15
Rot. Bonds5

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide (PubChem CID 43980291) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide
PubChem CID43980291
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide
SMILESC=CCn1/c(=N/C(=O)COc2ccc(F)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H19FN2O2S/c1-4-9-23-17-10-13(2)14(3)11-18(17)26-20(23)22-19(24)12-25-16-7-5-15(21)6-8-16/h4-8,10-11H,1,9,12H2,2-3H3/b22-20-
InChIKeyPCOAMZBLQQEGFJ-XDOYNYLZSA-N
XLogP4.15
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942632
ethyl 2-[2-[2-(4-fluorophenoxy)acetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980252
2-(4-methylphenoxy)-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942661
2-(4-methylphenoxy)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980196
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
2-(4-chlorophenoxy)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40697668
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43980130
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
4-ethoxy-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4123905
2-(3-methylphenoxy)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 43943140

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide (CID 43980291) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide is C=CCn1/c(=N/C(=O)COc2ccc(F)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide?
The InChIKey is PCOAMZBLQQEGFJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-4-9-23-17-10-13(2)14(3)11-18(17)26-20(23)22-19(24)12-25-16-7-5-15(21)6-8-16/h4-8,10-11H,1,9,12H2,2-3H3/b22-20-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide has a molecular weight of 370.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 43980291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).