2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid

C20H17F3N2O3S — CID 21463557

IUPAC2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C20H17F3N2O3S/c21-13-10-14(22)20-19(18(13)23)24-15(29-20)6-7-16(26)25(11-17(27)28)9-8-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,27,28)
InChIKeyHFYLPPKIAZFNAX-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.80
Rot. Bonds8

About 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid

2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid (PubChem CID 21463557) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
PubChem CID21463557
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C20H17F3N2O3S/c21-13-10-14(22)20-19(18(13)23)24-15(29-20)6-7-16(26)25(11-17(27)28)9-8-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,27,28)
InChIKeyHFYLPPKIAZFNAX-UHFFFAOYSA-N
XLogP3.80
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-{2-phenyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9868478
2-{2-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid
CID 9930308
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 2107270
4-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 2098266
4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide
CID 2668630
[2-Benzothiazolyl][1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methanone
CID 15337459
N-[3-(4,5,7-trifluorobenzothiazol-2-yl)-1-thioxopropyl]-N-methylglycine
CID 21463507
N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-methylglycine
CID 21463526
{Benzyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-propionyl]-amino}-acetic acid
CID 21463530
{Benzyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-thiopropionyl]-amino}-acetic acid
CID 21463539
{Phenyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-thiopropionyl]-amino}-acetic acid
CID 21463541
N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-phenylglycine
CID 21463543

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid (CID 21463557) is 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
The InChIKey is HFYLPPKIAZFNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c21-13-10-14(22)20-19(18(13)23)24-15(29-20)6-7-16(26)25(11-17(27)28)9-8-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,27,28).
What are the key properties of 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid?
2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid has a molecular weight of 422.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylethyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 21463557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).