2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide

C22H19ClF3N3O2S — CID 93305678

IUPAC2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cn([C@@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIInChI=1S/C22H19ClF3N3O2S/c1-13-12-29(21(32-13)28-20(31)17-8-3-4-9-18(17)23)14(2)19(30)27-11-15-6-5-7-16(10-15)22(24,25)26/h3-10,12,14H,11H2,1-2H3,(H,27,30)/b28-21-/t14-/m0/s1
InChIKeyVECUAJOQSGTRRU-CSGHHUEHSA-N
MW481.93 g/mol
LogP5.15
Rot. Bonds5

About 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide

2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 93305678) has the molecular formula C22H19ClF3N3O2S and a molecular weight of 481.93 g/mol. Its IUPAC name is 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID93305678
Molecular FormulaC22H19ClF3N3O2S
Molecular Weight481.93 g/mol
Exact Mass481.08
IUPAC Name2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cn([C@@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIInChI=1S/C22H19ClF3N3O2S/c1-13-12-29(21(32-13)28-20(31)17-8-3-4-9-18(17)23)14(2)19(30)27-11-15-6-5-7-16(10-15)22(24,25)26/h3-10,12,14H,11H2,1-2H3,(H,27,30)/b28-21-/t14-/m0/s1
InChIKeyVECUAJOQSGTRRU-CSGHHUEHSA-N
XLogP5.15
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
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2,3-dichloro-N-[1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
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2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
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2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
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(2S)-2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
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2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 43001904
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide (CID 93305678) is 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide is Cc1cn([C@@H](C)C(=O)NCc2cccc(C(F)(F)F)c2)/c(=N/C(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is VECUAJOQSGTRRU-CSGHHUEHSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2S/c1-13-12-29(21(32-13)28-20(31)17-8-3-4-9-18(17)23)14(2)19(30)27-11-15-6-5-7-16(10-15)22(24,25)26/h3-10,12,14H,11H2,1-2H3,(H,27,30)/b28-21-/t14-/m0/s1.
What are the key properties of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 481.93 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 93305678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).