ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate

C19H15F4N3O3S — CID 7035112

IUPACethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C19H15F4N3O3S/c1-2-29-16(28)18(19(21,22)23,25-15(27)11-7-3-4-8-12(11)20)26-17-24-13-9-5-6-10-14(13)30-17/h3-10H,2H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyYNGBNWOBNZMPGJ-GOSISDBHSA-N
MW441.41 g/mol
LogP4.10
Rot. Bonds6

About ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate

ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate (PubChem CID 7035112) has the molecular formula C19H15F4N3O3S and a molecular weight of 441.41 g/mol. Its IUPAC name is ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
PubChem CID7035112
Molecular FormulaC19H15F4N3O3S
Molecular Weight441.41 g/mol
Exact Mass441.08
IUPAC Nameethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C19H15F4N3O3S/c1-2-29-16(28)18(19(21,22)23,25-15(27)11-7-3-4-8-12(11)20)26-17-24-13-9-5-6-10-14(13)30-17/h3-10H,2H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyYNGBNWOBNZMPGJ-GOSISDBHSA-N
XLogP4.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate with MolForge

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Related Compounds

ethyl 2-(1,3-benzothiazol-2-ylamino)-2-(dimethylcarbamoylamino)-3,3,3-trifluoropropanoate
CID 3751892
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]propanoate
CID 3363728
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4046117
ethyl 2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate
CID 579419
ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
CID 92849426
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
CID 7301057

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate (CID 7035112) is ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate is CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?
The InChIKey is YNGBNWOBNZMPGJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H15F4N3O3S/c1-2-29-16(28)18(19(21,22)23,25-15(27)11-7-3-4-8-12(11)20)26-17-24-13-9-5-6-10-14(13)30-17/h3-10H,2H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate?
ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate has a molecular weight of 441.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(1,3-benzothiazol-2-ylamino)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 7035112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).