methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

C19H20F3N3O4S — CID 4521586

IUPACmethyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)COc1ccccc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4S/c1-28-16(27)18(19(20,21)22,24-15(26)11-29-12-7-3-2-4-8-12)25-17-23-13-9-5-6-10-14(13)30-17/h2-4,7-8H,5-6,9-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyQDNRIWGFNCTNRZ-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.06
Rot. Bonds7

About methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 4521586) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID4521586
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)COc1ccccc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4S/c1-28-16(27)18(19(20,21)22,24-15(26)11-29-12-7-3-2-4-8-12)25-17-23-13-9-5-6-10-14(13)30-17/h2-4,7-8H,5-6,9-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyQDNRIWGFNCTNRZ-UHFFFAOYSA-N
XLogP3.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(2-phenoxy-acetylamino)-thiazole-5-carboxylic acid methyl ester
CID 647925
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2986868
2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 16015290
2-(4-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 16015295
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 16016003
2-(2-methoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 735180
2-phenoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2306436
2-(4-methoxyphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2388124
2-(4-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 7948483
Methyl 2-acetamido-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoropropanoate
CID 541175
Methyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 660458
Ethyl 2-{[(4-fluorophenoxy)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 727311

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 4521586) is methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is QDNRIWGFNCTNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-28-16(27)18(19(20,21)22,24-15(26)11-29-12-7-3-2-4-8-12)25-17-23-13-9-5-6-10-14(13)30-17/h2-4,7-8H,5-6,9-11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 443.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-phenoxyacetyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 4521586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).