N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C20H18F3N3O2S — CID 93305611

IUPACN-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)[C@H](C)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(C)ccc21
InChIInChI=1S/C20H18F3N3O2S/c1-11-7-8-15-16(9-11)29-19(26(15)12(2)17(27)24-3)25-18(28)13-5-4-6-14(10-13)20(21,22)23/h4-10,12H,1-3H3,(H,24,27)/b25-19-/t12-/m0/s1
InChIKeyMKNWOPPAWNIYBJ-QQXIEXKDSA-N
MW421.44 g/mol
LogP4.08
Rot. Bonds3

About N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 93305611) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID93305611
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCNC(=O)[C@H](C)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(C)ccc21
InChIInChI=1S/C20H18F3N3O2S/c1-11-7-8-15-16(9-11)29-19(26(15)12(2)17(27)24-3)25-18(28)13-5-4-6-14(10-13)20(21,22)23/h4-10,12H,1-3H3,(H,24,27)/b25-19-/t12-/m0/s1
InChIKeyMKNWOPPAWNIYBJ-QQXIEXKDSA-N
XLogP4.08
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid
CID 71537587
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 4281720
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
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
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
CID 71536187
2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4198304
N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305756
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 93305611) is N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is CNC(=O)[C@H](C)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(C)ccc21.
What is the InChIKey of N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is MKNWOPPAWNIYBJ-QQXIEXKDSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-11-7-8-15-16(9-11)29-19(26(15)12(2)17(27)24-3)25-18(28)13-5-4-6-14(10-13)20(21,22)23/h4-10,12H,1-3H3,(H,24,27)/b25-19-/t12-/m0/s1.
What are the key properties of N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 421.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 93305611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).