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

C22H19F3N4O6S — CID 166739040

IUPAC2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(COC(=O)C(F)(F)F)C(=O)O)sc3c2)cc1
InChIInChI=1S/C22H19F3N4O6S/c1-21(18(31)32,10-34-19(33)22(23,24)25)9-28-20-29-14-7-4-12(8-15(14)36-20)17(30)35-13-5-2-11(3-6-13)16(26)27/h2-8H,9-10H2,1H3,(H3,26,27)(H,28,29)(H,31,32)
InChIKeyDBBRHYCIIKVAQY-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.41
Rot. Bonds9

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

2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 166739040) has the molecular formula C22H19F3N4O6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID166739040
Molecular FormulaC22H19F3N4O6S
Molecular Weight524.48 g/mol
Exact Mass524.10
IUPAC Name2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(COC(=O)C(F)(F)F)C(=O)O)sc3c2)cc1
InChIInChI=1S/C22H19F3N4O6S/c1-21(18(31)32,10-34-19(33)22(23,24)25)9-28-20-29-14-7-4-12(8-15(14)36-20)17(30)35-13-5-2-11(3-6-13)16(26)27/h2-8H,9-10H2,1H3,(H3,26,27)(H,28,29)(H,31,32)
InChIKeyDBBRHYCIIKVAQY-UHFFFAOYSA-N
XLogP3.41
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid with MolForge

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Related Compounds

1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
CID 155681206
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137130111
(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 162319070
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
CID 68663859
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128894
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 166739040) is 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCC(C)(COC(=O)C(F)(F)F)C(=O)O)sc3c2)cc1.
What is the InChIKey of 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is DBBRHYCIIKVAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O6S/c1-21(18(31)32,10-34-19(33)22(23,24)25)9-28-20-29-14-7-4-12(8-15(14)36-20)17(30)35-13-5-2-11(3-6-13)16(26)27/h2-8H,9-10H2,1H3,(H3,26,27)(H,28,29)(H,31,32).
What are the key properties of 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 524.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 166739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).