2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid

C20H16F3N3O3S — CID 145489030

IUPAC2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
InChIInChI=1S/C20H16F3N3O3S/c21-20(22,23)15-3-1-2-4-16(15)24-10-12-5-7-13(8-6-12)18(29)26-19-25-11-14(30-19)9-17(27)28/h1-8,11,24H,9-10H2,(H,27,28)(H,25,26,29)
InChIKeyQGYVBIBXWFZNHR-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.65
Rot. Bonds7

About 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid

2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 145489030) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid
PubChem CID145489030
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
InChIInChI=1S/C20H16F3N3O3S/c21-20(22,23)15-3-1-2-4-16(15)24-10-12-5-7-13(8-6-12)18(29)26-19-25-11-14(30-19)9-17(27)28/h1-8,11,24H,9-10H2,(H,27,28)(H,25,26,29)
InChIKeyQGYVBIBXWFZNHR-UHFFFAOYSA-N
XLogP4.65
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid (CID 145489030) is 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1.
What is the InChIKey of 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is QGYVBIBXWFZNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c21-20(22,23)15-3-1-2-4-16(15)24-10-12-5-7-13(8-6-12)18(29)26-19-25-11-14(30-19)9-17(27)28/h1-8,11,24H,9-10H2,(H,27,28)(H,25,26,29).
What are the key properties of 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid?
2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 435.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 145489030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).