3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid

C20H19N3O2S — CID 19376448

IUPAC3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc(CCC(=O)O)sc3C)cc2)cc1
InChIInChI=1S/C20H19N3O2S/c1-12-19(23-17(26-12)10-11-18(24)25)15-6-2-13(3-7-15)14-4-8-16(9-5-14)20(21)22/h2-9H,10-11H2,1H3,(H3,21,22)(H,24,25)
InChIKeyRGKNDWJCROPLKO-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.09
Rot. Bonds6

About 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid

3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid (PubChem CID 19376448) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid
PubChem CID19376448
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc(CCC(=O)O)sc3C)cc2)cc1
InChIInChI=1S/C20H19N3O2S/c1-12-19(23-17(26-12)10-11-18(24)25)15-6-2-13(3-7-15)14-4-8-16(9-5-14)20(21)22/h2-9H,10-11H2,1H3,(H3,21,22)(H,24,25)
InChIKeyRGKNDWJCROPLKO-UHFFFAOYSA-N
XLogP4.09
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid (CID 19376448) is 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-c3nc(CCC(=O)O)sc3C)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is RGKNDWJCROPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-12-19(23-17(26-12)10-11-18(24)25)15-6-2-13(3-7-15)14-4-8-16(9-5-14)20(21)22/h2-9H,10-11H2,1H3,(H3,21,22)(H,24,25).
What are the key properties of 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid?
3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 365.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 19376448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).