2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate

C19H19F3N4O3S — CID 175046914

IUPAC2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
SMILESCC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C19H19F3N4O3S/c1-11(2)9-29-18(28)14(8-26-6-5-23-10-26)24-16(27)17-25-13-4-3-12(19(20,21)22)7-15(13)30-17/h3-7,10-11,14H,8-9H2,1-2H3,(H,24,27)
InChIKeyYCVSCGDLMJAJFN-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.51
Rot. Bonds7

About 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate

2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate (PubChem CID 175046914) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
PubChem CID175046914
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC Name2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate
SMILESCC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C19H19F3N4O3S/c1-11(2)9-29-18(28)14(8-26-6-5-23-10-26)24-16(27)17-25-13-4-3-12(19(20,21)22)7-15(13)30-17/h3-7,10-11,14H,8-9H2,1-2H3,(H,24,27)
InChIKeyYCVSCGDLMJAJFN-UHFFFAOYSA-N
XLogP3.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175043564
propan-2-yl 2-[(6-bromo-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042313
2-methylpropyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175039193
propan-2-yl 2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]-3-imidazol-1-ylpropanoate
CID 175042143
2-methylpropyl (2S)-3-imidazol-1-yl-2-[[4-(2-methylphenyl)benzoyl]amino]propanoate
CID 134154971
ethyl 3-imidazol-1-yl-2-[(4-methyl-1,3-benzothiazole-2-carbonyl)amino]propanoate
CID 175041299
2-methylpropyl (2S)-2-[[4-(4-cyanophenyl)-2-fluorobenzoyl]amino]-3-imidazol-1-ylpropanoate
CID 155543579
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 77083723
propan-2-yl (2S)-2-[[4-(2,4-difluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134152409
propan-2-yl (2S)-2-[[4-(2-fluorophenyl)benzoyl]amino]-3-imidazol-1-ylpropanoate
CID 134145234
4-(imidazol-1-ylmethyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 60541926

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate?
The IUPAC name of 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate (CID 175046914) is 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate?
The canonical SMILES for 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate is CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate?
The InChIKey is YCVSCGDLMJAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c1-11(2)9-29-18(28)14(8-26-6-5-23-10-26)24-16(27)17-25-13-4-3-12(19(20,21)22)7-15(13)30-17/h3-7,10-11,14H,8-9H2,1-2H3,(H,24,27).
What are the key properties of 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate?
2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate has a molecular weight of 440.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-imidazol-1-yl-2-[[6-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 175046914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).