N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide

C19H17ClF3N5OS — CID 162555058

IUPACN-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide
SMILES[H]/N=C/c1c(N)cc(C(F)(F)F)c2nc(NC(=O)C(C)(C)Nc3ccc(Cl)cc3)sc12
InChIInChI=1S/C19H17ClF3N5OS/c1-18(2,28-10-5-3-9(20)4-6-10)16(29)27-17-26-14-12(19(21,22)23)7-13(25)11(8-24)15(14)30-17/h3-8,24,28H,25H2,1-2H3,(H,26,27,29)/b24-8+
InChIKeyOPNCFCQGSBWLNX-KTZMUZOWSA-N
MW455.89 g/mol
LogP5.38
Rot. Bonds5

About N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide

N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide (PubChem CID 162555058) has the molecular formula C19H17ClF3N5OS and a molecular weight of 455.89 g/mol. Its IUPAC name is N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide
PubChem CID162555058
Molecular FormulaC19H17ClF3N5OS
Molecular Weight455.89 g/mol
Exact Mass455.08
IUPAC NameN-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide
SMILES[H]/N=C/c1c(N)cc(C(F)(F)F)c2nc(NC(=O)C(C)(C)Nc3ccc(Cl)cc3)sc12
InChIInChI=1S/C19H17ClF3N5OS/c1-18(2,28-10-5-3-9(20)4-6-10)16(29)27-17-26-14-12(19(21,22)23)7-13(25)11(8-24)15(14)30-17/h3-8,24,28H,25H2,1-2H3,(H,26,27,29)/b24-8+
InChIKeyOPNCFCQGSBWLNX-KTZMUZOWSA-N
XLogP5.38
TPSA103.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminoanilino)-2-methyl-N-[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]propanamide
CID 88980454
2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide
CID 89194068
2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 157221472
propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
CID 88980352
N-(2-amino-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680717
2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide;dihydrochloride
CID 88751379
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
4-amino-N-(4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 62154697
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
2-bromo-N-(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244825
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680976

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide?
The IUPAC name of N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide (CID 162555058) is N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide.
What is the SMILES notation for N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide?
The canonical SMILES for N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide is [H]/N=C/c1c(N)cc(C(F)(F)F)c2nc(NC(=O)C(C)(C)Nc3ccc(Cl)cc3)sc12.
What is the InChIKey of N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide?
The InChIKey is OPNCFCQGSBWLNX-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H17ClF3N5OS/c1-18(2,28-10-5-3-9(20)4-6-10)16(29)27-17-26-14-12(19(21,22)23)7-13(25)11(8-24)15(14)30-17/h3-8,24,28H,25H2,1-2H3,(H,26,27,29)/b24-8+.
What are the key properties of N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide?
N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide has a molecular weight of 455.89 g/mol, XLogP of 5.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-7-methanimidoyl-4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-(4-chloroanilino)-2-methylpropanamide is sourced from PubChem (CID 162555058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).