N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C17H12F3N3O2S — CID 90488271

IUPACN-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESNC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)11-5-3-4-10(8-11)15(25)22-16-23(9-14(21)24)12-6-1-2-7-13(12)26-16/h1-8H,9H2,(H2,21,24)/b22-16-
InChIKeyFPMNCPZOSTYREA-JWGURIENSA-N
MW379.36 g/mol
LogP2.95
Rot. Bonds3

About N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 90488271) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID90488271
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC NameN-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESNC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)11-5-3-4-10(8-11)15(25)22-16-23(9-14(21)24)12-6-1-2-7-13(12)26-16/h1-8H,9H2,(H2,21,24)/b22-16-
InChIKeyFPMNCPZOSTYREA-JWGURIENSA-N
XLogP2.95
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4198304
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 71538156
N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4525917
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 43984480
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 3369020
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461861

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 90488271) is N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is NC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is FPMNCPZOSTYREA-JWGURIENSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)11-5-3-4-10(8-11)15(25)22-16-23(9-14(21)24)12-6-1-2-7-13(12)26-16/h1-8H,9H2,(H2,21,24)/b22-16-.
What are the key properties of N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 379.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90488271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).