3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid

C19H17N3O2S — CID 19376363

IUPAC3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc(CCC(=O)O)cs3)cc2)cc1
InChIInChI=1S/C19H17N3O2S/c20-18(21)14-5-1-12(2-6-14)13-3-7-15(8-4-13)19-22-16(11-25-19)9-10-17(23)24/h1-8,11H,9-10H2,(H3,20,21)(H,23,24)
InChIKeyASGQITPBMNIIRB-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.78
Rot. Bonds6

About 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 19376363) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID19376363
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc(CCC(=O)O)cs3)cc2)cc1
InChIInChI=1S/C19H17N3O2S/c20-18(21)14-5-1-12(2-6-14)13-3-7-15(8-4-13)19-22-16(11-25-19)9-10-17(23)24/h1-8,11H,9-10H2,(H3,20,21)(H,23,24)
InChIKeyASGQITPBMNIIRB-UHFFFAOYSA-N
XLogP3.78
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid
CID 19376448
3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485252
3-[2-[4-(difluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485230
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
CID 19376556
3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485307
3-[2-(5-methylpyrimidin-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485662
4-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]benzamide
CID 47364833
3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485281
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
5-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159430012

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid (CID 19376363) is 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-c3nc(CCC(=O)O)cs3)cc2)cc1.
What is the InChIKey of 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is ASGQITPBMNIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c20-18(21)14-5-1-12(2-6-14)13-3-7-15(8-4-13)19-22-16(11-25-19)9-10-17(23)24/h1-8,11H,9-10H2,(H3,20,21)(H,23,24).
What are the key properties of 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 351.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 19376363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).