methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate

C14H11F3N2O3S — CID 139743734

IUPACmethyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
SMILESCOC(=O)Cn1ccs/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3S/c1-22-11(20)8-19-5-6-23-13(19)18-12(21)9-3-2-4-10(7-9)14(15,16)17/h2-7H,8H2,1H3/b18-13-
InChIKeyTTWKLUXZPDAKCZ-AQTBWJFISA-N
MW344.31 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate

methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate (PubChem CID 139743734) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
PubChem CID139743734
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Namemethyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
SMILESCOC(=O)Cn1ccs/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3S/c1-22-11(20)8-19-5-6-23-13(19)18-12(21)9-3-2-4-10(7-9)14(15,16)17/h2-7H,8H2,1H3/b18-13-
InChIKeyTTWKLUXZPDAKCZ-AQTBWJFISA-N
XLogP2.48
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305676
3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067339
3-chloro-N-[3-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067241
N-(oxolan-2-ylmethyl)-3-[[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]methyl]benzamide
CID 51067395
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
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 4281720
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
N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 90488271
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate (CID 139743734) is methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate is COC(=O)Cn1ccs/c1=N\C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate?
The InChIKey is TTWKLUXZPDAKCZ-AQTBWJFISA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-22-11(20)8-19-5-6-23-13(19)18-12(21)9-3-2-4-10(7-9)14(15,16)17/h2-7H,8H2,1H3/b18-13-.
What are the key properties of methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate?
methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate has a molecular weight of 344.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 139743734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).