(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C18H19F3N4O6S — CID 162319070

IUPAC(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N(C)CCC(=O)OC)s2)cc1
InChIInChI=1S/C16H18N4O4S.C2HF3O2/c1-20(8-7-13(21)23-2)16-19-9-12(25-16)15(22)24-11-5-3-10(4-6-11)14(17)18;3-2(4,5)1(6)7/h3-6,9H,7-8H2,1-2H3,(H3,17,18);(H,6,7)
InChIKeyXTIWEHLVHDCRJF-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.28
Rot. Bonds7

About (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162319070) has the molecular formula C18H19F3N4O6S and a molecular weight of 476.43 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162319070
Molecular FormulaC18H19F3N4O6S
Molecular Weight476.43 g/mol
Exact Mass476.10
IUPAC Name(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N(C)CCC(=O)OC)s2)cc1
InChIInChI=1S/C16H18N4O4S.C2HF3O2/c1-20(8-7-13(21)23-2)16-19-9-12(25-16)15(22)24-11-5-3-10(4-6-11)14(17)18;3-2(4,5)1(6)7/h3-6,9H,7-8H2,1-2H3,(H3,17,18);(H,6,7)
InChIKeyXTIWEHLVHDCRJF-UHFFFAOYSA-N
XLogP2.28
TPSA155.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
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'}

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Related Compounds

(4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 162325325
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 155681211
phenyl 2-[(3-methoxy-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
CID 153362299
3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 74982995
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 161373997
(2S)-2-[[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-cyclohexylcarbamoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 158567233
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
2-[[[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]amino]methyl]-2-methyl-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 166739040
7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 74763901
methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate
CID 21217968

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 162319070) is (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N(C)CCC(=O)OC)s2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XTIWEHLVHDCRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S.C2HF3O2/c1-20(8-7-13(21)23-2)16-19-9-12(25-16)15(22)24-11-5-3-10(4-6-11)14(17)18;3-2(4,5)1(6)7/h3-6,9H,7-8H2,1-2H3,(H3,17,18);(H,6,7).
What are the key properties of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 476.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162319070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).