4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid

C18H16N2O2S — CID 23762242

IUPAC4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid
SMILESCCn1c(-c2ccccc2)cs/c1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O2S/c1-2-20-16(13-6-4-3-5-7-13)12-23-18(20)19-15-10-8-14(9-11-15)17(21)22/h3-12H,2H2,1H3,(H,21,22)/b19-18-
InChIKeyCDRSHAOYMLEACU-HNENSFHCSA-N
MW324.41 g/mol
LogP4.17
Rot. Bonds4

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

4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid (PubChem CID 23762242) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid
PubChem CID23762242
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid
SMILESCCn1c(-c2ccccc2)cs/c1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O2S/c1-2-20-16(13-6-4-3-5-7-13)12-23-18(20)19-15-10-8-14(9-11-15)17(21)22/h3-12H,2H2,1H3,(H,21,22)/b19-18-
InChIKeyCDRSHAOYMLEACU-HNENSFHCSA-N
XLogP4.17
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 ≤ 54.17
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 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid?
The IUPAC name of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid (CID 23762242) is 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid.
What is the SMILES notation for 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid?
The canonical SMILES for 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid is CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid?
The InChIKey is CDRSHAOYMLEACU-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-20-16(13-6-4-3-5-7-13)12-23-18(20)19-15-10-8-14(9-11-15)17(21)22/h3-12H,2H2,1H3,(H,21,22)/b19-18-.
What are the key properties of 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid?
4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid has a molecular weight of 324.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)amino]benzoic acid is sourced from PubChem (CID 23762242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).