ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate

C19H16F3N3O4S — CID 2966980

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
SMILESCCOC(=O)C(O)(c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1)C(F)(F)F
InChIInChI=1S/C19H16F3N3O4S/c1-2-29-15(26)18(28,19(20,21)22)11-8-9-13-14(10-11)30-17(24-13)25-16(27)23-12-6-4-3-5-7-12/h3-10,28H,2H2,1H3,(H2,23,24,25,27)
InChIKeyLIURNEXKLONTHV-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.25
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate (PubChem CID 2966980) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
PubChem CID2966980
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
SMILESCCOC(=O)C(O)(c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1)C(F)(F)F
InChIInChI=1S/C19H16F3N3O4S/c1-2-29-15(26)18(28,19(20,21)22)11-8-9-13-14(10-11)30-17(24-13)25-16(27)23-12-6-4-3-5-7-12/h3-10,28H,2H2,1H3,(H2,23,24,25,27)
InChIKeyLIURNEXKLONTHV-UHFFFAOYSA-N
XLogP4.25
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2222639
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948244
phenyl N-(6-tert-butyl-1,3-benzothiazol-2-yl)carbamate
CID 53268833
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetamide
CID 44827232
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate (CID 2966980) is ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate is CCOC(=O)C(O)(c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate?
The InChIKey is LIURNEXKLONTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-2-29-15(26)18(28,19(20,21)22)11-8-9-13-14(10-11)30-17(24-13)25-16(27)23-12-6-4-3-5-7-12/h3-10,28H,2H2,1H3,(H2,23,24,25,27).
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate has a molecular weight of 439.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate is sourced from PubChem (CID 2966980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).