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

C25H21N3O3S — CID 25122467

IUPAC2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3-c3ccccc3)cc2)n1
InChIInChI=1S/C25H21N3O3S/c29-23(30)14-20-16-32-25(27-20)28-24(31)19-12-10-17(11-13-19)15-26-22-9-5-4-8-21(22)18-6-2-1-3-7-18/h1-13,16,26H,14-15H2,(H,29,30)(H,27,28,31)
InChIKeyKMIORFFZVMVTNL-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.30
Rot. Bonds8

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

2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 25122467) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID25122467
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3-c3ccccc3)cc2)n1
InChIInChI=1S/C25H21N3O3S/c29-23(30)14-20-16-32-25(27-20)28-24(31)19-12-10-17(11-13-19)15-26-22-9-5-4-8-21(22)18-6-2-1-3-7-18/h1-13,16,26H,14-15H2,(H,29,30)(H,27,28,31)
InChIKeyKMIORFFZVMVTNL-UHFFFAOYSA-N
XLogP5.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.30
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-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 25122467) is 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KMIORFFZVMVTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-23(30)14-20-16-32-25(27-20)28-24(31)19-12-10-17(11-13-19)15-26-22-9-5-4-8-21(22)18-6-2-1-3-7-18/h1-13,16,26H,14-15H2,(H,29,30)(H,27,28,31).
What are the key properties of 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 443.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-phenylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25122467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).