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

C19H15F3N2O2S2 — CID 21463539

IUPAC2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C19H15F3N2O2S2/c20-12-8-13(21)19-18(17(12)22)23-14(28-19)6-7-15(27)24(10-16(25)26)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,25,26)
InChIKeyMBYILAJXNGZGGZ-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.56
Rot. Bonds7

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

2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid (PubChem CID 21463539) has the molecular formula C19H15F3N2O2S2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid
PubChem CID21463539
Molecular FormulaC19H15F3N2O2S2
Molecular Weight424.47 g/mol
Exact Mass424.05
IUPAC Name2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C19H15F3N2O2S2/c20-12-8-13(21)19-18(17(12)22)23-14(28-19)6-7-15(27)24(10-16(25)26)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,25,26)
InChIKeyMBYILAJXNGZGGZ-UHFFFAOYSA-N
XLogP4.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid (CID 21463539) is 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid?
The InChIKey is MBYILAJXNGZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2S2/c20-12-8-13(21)19-18(17(12)22)23-14(28-19)6-7-15(27)24(10-16(25)26)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,25,26).
What are the key properties of 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid?
2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid has a molecular weight of 424.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetic acid is sourced from PubChem (CID 21463539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).