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

C20H20N4O4S — CID 155681199

IUPAC4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCCC(=O)O)sc3c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-24(10-2-3-17(25)26)20-23-15-9-6-13(11-16(15)29-20)19(27)28-14-7-4-12(5-8-14)18(21)22/h4-9,11H,2-3,10H2,1H3,(H3,21,22)(H,25,26)
InChIKeyDVUHHNIHKAUTAS-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.10
Rot. Bonds8

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

4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid (PubChem CID 155681199) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid
PubChem CID155681199
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCCC(=O)O)sc3c2)cc1
InChIInChI=1S/C20H20N4O4S/c1-24(10-2-3-17(25)26)20-23-15-9-6-13(11-16(15)29-20)19(27)28-14-7-4-12(5-8-14)18(21)22/h4-9,11H,2-3,10H2,1H3,(H3,21,22)(H,25,26)
InChIKeyDVUHHNIHKAUTAS-UHFFFAOYSA-N
XLogP3.10
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
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 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid?
The IUPAC name of 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid (CID 155681199) is 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCCC(=O)O)sc3c2)cc1.
What is the InChIKey of 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid?
The InChIKey is DVUHHNIHKAUTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-24(10-2-3-17(25)26)20-23-15-9-6-13(11-16(15)29-20)19(27)28-14-7-4-12(5-8-14)18(21)22/h4-9,11H,2-3,10H2,1H3,(H3,21,22)(H,25,26).
What are the key properties of 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid?
4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 155681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).