methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate

C24H27N5O3S — CID 58659607

IUPACmethyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C24H27N5O3S/c1-15(30)28-24-29-20(12-9-16-3-5-18(6-4-16)14-27-23(25)26)21(33-24)13-17-7-10-19(11-8-17)22(31)32-2/h3-8,10-11H,9,12-14H2,1-2H3,(H4,25,26,27)(H,28,29,30)
InChIKeyDUXXBHCFBXURGE-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.04
Rot. Bonds9

About methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate

methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate (PubChem CID 58659607) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
PubChem CID58659607
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Namemethyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C24H27N5O3S/c1-15(30)28-24-29-20(12-9-16-3-5-18(6-4-16)14-27-23(25)26)21(33-24)13-17-7-10-19(11-8-17)22(31)32-2/h3-8,10-11H,9,12-14H2,1-2H3,(H4,25,26,27)(H,28,29,30)
InChIKeyDUXXBHCFBXURGE-UHFFFAOYSA-N
XLogP3.04
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(diaminomethylideneamino)methyl]benzoate;dihydrate
CID 66622428
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
O-methyl N-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]iminocarbamothioate;hydroiodide
CID 141229615
N-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N-methyl-4-methylsulfonylbenzamide
CID 11706391
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87984770
4-[2-[2-acetamido-5-[(Z,2Z)-2-ethylidene-5-methylsulfonylpent-3-enyl]-1,3-thiazol-4-yl]ethyl]-N-(diaminomethylidene)benzamide
CID 143109745
N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 58720255
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate (CID 58659607) is methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate is COC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(CN=C(N)N)cc2)cc1.
What is the InChIKey of methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate?
The InChIKey is DUXXBHCFBXURGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15(30)28-24-29-20(12-9-16-3-5-18(6-4-16)14-27-23(25)26)21(33-24)13-17-7-10-19(11-8-17)22(31)32-2/h3-8,10-11H,9,12-14H2,1-2H3,(H4,25,26,27)(H,28,29,30).
What are the key properties of methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate?
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate has a molecular weight of 465.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate is sourced from PubChem (CID 58659607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).