N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

C20H16F3N3O2S — CID 5207772

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H16F3N3O2S/c1-3-9-26-16-8-7-15(24-12(2)27)11-17(16)29-19(26)25-18(28)13-5-4-6-14(10-13)20(21,22)23/h3-8,10-11H,1,9H2,2H3,(H,24,27)/b25-19-
InChIKeyQGZKNXZIUGMKCS-PLRJNAJWSA-N
MW419.43 g/mol
LogP4.61
Rot. Bonds4

About N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide (PubChem CID 5207772) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
PubChem CID5207772
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H16F3N3O2S/c1-3-9-26-16-8-7-15(24-12(2)27)11-17(16)29-19(26)25-18(28)13-5-4-6-14(10-13)20(21,22)23/h3-8,10-11H,1,9H2,2H3,(H,24,27)/b25-19-
InChIKeyQGZKNXZIUGMKCS-PLRJNAJWSA-N
XLogP4.61
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 4671616
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3404226
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4295262
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 4304014
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 3657348
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 3479716
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide (CID 5207772) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide is C=CCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is QGZKNXZIUGMKCS-PLRJNAJWSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-3-9-26-16-8-7-15(24-12(2)27)11-17(16)29-19(26)25-18(28)13-5-4-6-14(10-13)20(21,22)23/h3-8,10-11H,1,9H2,2H3,(H,24,27)/b25-19-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 419.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 5207772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).