methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate

C15H18N4O5S2 — CID 120623784

IUPACmethyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2csc(CCN)n2)c1
InChIInChI=1S/C15H18N4O5S2/c1-24-14(20)8-17-26(22,23)11-4-2-3-10(7-11)18-15(21)12-9-25-13(19-12)5-6-16/h2-4,7,9,17H,5-6,8,16H2,1H3,(H,18,21)
InChIKeyFEYMBBZUSJHXDP-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.35
Rot. Bonds8

About methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate

methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate (PubChem CID 120623784) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate
PubChem CID120623784
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Namemethyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2csc(CCN)n2)c1
InChIInChI=1S/C15H18N4O5S2/c1-24-14(20)8-17-26(22,23)11-4-2-3-10(7-11)18-15(21)12-9-25-13(19-12)5-6-16/h2-4,7,9,17H,5-6,8,16H2,1H3,(H,18,21)
InChIKeyFEYMBBZUSJHXDP-UHFFFAOYSA-N
XLogP0.35
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate with MolForge

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Related Compounds

2-(2-aminoethyl)-N-[3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622391
ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
CID 120618634
2-(2-aminoethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]-1,3-thiazole-4-carboxamide
CID 120646629
N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223
2-(2-aminoethyl)-N-(4-fluoro-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 114839656
2-(2-aminoethyl)-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621017
2-(2-aminoethyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618119
2-(2-aminoethyl)-N-[3-(2-ethoxyethoxymethyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622317
2-(2-aminoethyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 120622378
2-(2-aminoethyl)-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120638651
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
2-(2-aminoethyl)-N-(4-chloro-3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 66388298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate (CID 120623784) is methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2csc(CCN)n2)c1.
What is the InChIKey of methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate?
The InChIKey is FEYMBBZUSJHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c1-24-14(20)8-17-26(22,23)11-4-2-3-10(7-11)18-15(21)12-9-25-13(19-12)5-6-16/h2-4,7,9,17H,5-6,8,16H2,1H3,(H,18,21).
What are the key properties of methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate?
methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate has a molecular weight of 398.47 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 120623784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).