2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid

C18H16N2O2S — CID 3051958

IUPAC2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid
SMILESCn1c(-c2ccccc2)cs/c1=N\c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H16N2O2S/c1-20-16(14-5-3-2-4-6-14)12-23-18(20)19-15-9-7-13(8-10-15)11-17(21)22/h2-10,12H,11H2,1H3,(H,21,22)/b19-18-
InChIKeyUZKBIUIKGAWPOG-HNENSFHCSA-N
MW324.41 g/mol
LogP3.61
Rot. Bonds4

About 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid

2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid (PubChem CID 3051958) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid
PubChem CID3051958
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid
SMILESCn1c(-c2ccccc2)cs/c1=N\c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H16N2O2S/c1-20-16(14-5-3-2-4-6-14)12-23-18(20)19-15-9-7-13(8-10-15)11-17(21)22/h2-10,12H,11H2,1H3,(H,21,22)/b19-18-
InChIKeyUZKBIUIKGAWPOG-HNENSFHCSA-N
XLogP3.61
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid (CID 3051958) is 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid is Cn1c(-c2ccccc2)cs/c1=N\c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid?
The InChIKey is UZKBIUIKGAWPOG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-20-16(14-5-3-2-4-6-14)12-23-18(20)19-15-9-7-13(8-10-15)11-17(21)22/h2-10,12H,11H2,1H3,(H,21,22)/b19-18-.
What are the key properties of 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid?
2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid has a molecular weight of 324.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]acetic acid is sourced from PubChem (CID 3051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).