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

C18H13F3N2O2S2 — CID 21463541

IUPAC2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid
SMILESO=C(O)CN(C(=S)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1
InChIInChI=1S/C18H13F3N2O2S2/c19-11-8-12(20)18-17(16(11)21)22-13(27-18)6-7-14(26)23(9-15(24)25)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,24,25)
InChIKeyILCWJPZBGKLKEM-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.56
Rot. Bonds6

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

2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid (PubChem CID 21463541) has the molecular formula C18H13F3N2O2S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid
PubChem CID21463541
Molecular FormulaC18H13F3N2O2S2
Molecular Weight410.44 g/mol
Exact Mass410.04
IUPAC Name2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid
SMILESO=C(O)CN(C(=S)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1
InChIInChI=1S/C18H13F3N2O2S2/c19-11-8-12(20)18-17(16(11)21)22-13(27-18)6-7-14(26)23(9-15(24)25)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,24,25)
InChIKeyILCWJPZBGKLKEM-UHFFFAOYSA-N
XLogP4.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
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-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid?
The IUPAC name of 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid (CID 21463541) is 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid is O=C(O)CN(C(=S)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1.
What is the InChIKey of 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid?
The InChIKey is ILCWJPZBGKLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S2/c19-11-8-12(20)18-17(16(11)21)22-13(27-18)6-7-14(26)23(9-15(24)25)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,24,25).
What are the key properties of 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid?
2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid has a molecular weight of 410.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]anilino]acetic acid is sourced from PubChem (CID 21463541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).