3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid

C20H20N4O4S — CID 149166978

IUPAC3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(C)C(=O)O)sc3c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-20(2,18(26)27)10-23-19-24-14-8-5-12(9-15(14)29-19)17(25)28-13-6-3-11(4-7-13)16(21)22/h3-9H,10H2,1-2H3,(H3,21,22)(H,23,24)(H,26,27)
InChIKeyWYHQBWWGBALXHE-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.32
Rot. Bonds7

About 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid

3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid (PubChem CID 149166978) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid
PubChem CID149166978
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(C)C(=O)O)sc3c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-20(2,18(26)27)10-23-19-24-14-8-5-12(9-15(14)29-19)17(25)28-13-6-3-11(4-7-13)16(21)22/h3-9H,10H2,1-2H3,(H3,21,22)(H,23,24)(H,26,27)
InChIKeyWYHQBWWGBALXHE-UHFFFAOYSA-N
XLogP3.32
TPSA138.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid (CID 149166978) is 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(C)C(=O)O)sc3c2)cc1.
What is the InChIKey of 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is WYHQBWWGBALXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-20(2,18(26)27)10-23-19-24-14-8-5-12(9-15(14)29-19)17(25)28-13-6-3-11(4-7-13)16(21)22/h3-9H,10H2,1-2H3,(H3,21,22)(H,23,24)(H,26,27).
What are the key properties of 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 149166978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).