(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate

C40H57N13O10S3 — CID 160591477

IUPAC(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate
SMILESCCC.CNS.COC(=O)/C=C/c1cn(C)cn1.COC(=O)/C=C/c1cncn1C.Cn1cnc(/C=C/C(=O)ONS)c1.Cn1cncc1/C=C/C(=O)ONS.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/2C8H10N2O2.2C7H9N3O2S.C6H6N2O2.C3H8.CH5NS/c1-10-5-7(9-6-10)3-4-8(11)12-2;1-10-6-9-5-7(10)3-4-8(11)12-2;1-10-4-6(8-5-10)2-3-7(11)12-9-13;1-10-5-8-4-6(10)2-3-7(11)12-9-13;9-6(10)2-1-5-3-7-4-8-5;1-3-2;1-2-3/h2*3-6H,1-2H3;2*2-5,9,13H,1H3;1-4H,(H,7,8)(H,9,10);3H2,1-2H3;2-3H,1H3/b2*4-3+;2*3-2+;2-1+;;
InChIKeyRDBRIFXELVYYPU-ZSUQSBGYSA-N
MW976.18 g/mol
LogP3.84
Rot. Bonds12

About (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate

(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate (PubChem CID 160591477) has the molecular formula C40H57N13O10S3 and a molecular weight of 976.18 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate
PubChem CID160591477
Molecular FormulaC40H57N13O10S3
Molecular Weight976.18 g/mol
Exact Mass975.35
IUPAC Name(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate
SMILESCCC.CNS.COC(=O)/C=C/c1cn(C)cn1.COC(=O)/C=C/c1cncn1C.Cn1cnc(/C=C/C(=O)ONS)c1.Cn1cncc1/C=C/C(=O)ONS.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/2C8H10N2O2.2C7H9N3O2S.C6H6N2O2.C3H8.CH5NS/c1-10-5-7(9-6-10)3-4-8(11)12-2;1-10-6-9-5-7(10)3-4-8(11)12-2;1-10-4-6(8-5-10)2-3-7(11)12-9-13;1-10-5-8-4-6(10)2-3-7(11)12-9-13;9-6(10)2-1-5-3-7-4-8-5;1-3-2;1-2-3/h2*3-6H,1-2H3;2*2-5,9,13H,1H3;1-4H,(H,7,8)(H,9,10);3H2,1-2H3;2-3H,1H3/b2*4-3+;2*3-2+;2-1+;;
InChIKeyRDBRIFXELVYYPU-ZSUQSBGYSA-N
XLogP3.84
TPSA278.55 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.18
LogP ≤ 53.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate with MolForge

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Related Compounds

(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
CID 157315208
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
CID 174923666
bis(3-(1H-imidazol-4-yl)prop-2-enoic acid);bis((E)-3-(1H-imidazol-5-yl)prop-2-enoic acid);manganese;uranium;vanadium
CID 160955802
methyl (E)-3-[3-(methoxymethyl)imidazol-4-yl]prop-2-enoate
CID 11344594
(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide
CID 59975194
(E)-N-ethyl-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25129634
ethane;(E)-N-methoxy-N-methyl-3-(1-methylimidazol-4-yl)prop-2-enamide
CID 91438174
3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
3-(3-ethoxycarbonylimidazol-4-yl)prop-2-enoic acid
CID 165355095
methyl (E)-3-(5-ethyl-2-pyridinyl)prop-2-enoate
CID 5373640

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate (CID 160591477) is (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate is CCC.CNS.COC(=O)/C=C/c1cn(C)cn1.COC(=O)/C=C/c1cncn1C.Cn1cnc(/C=C/C(=O)ONS)c1.Cn1cncc1/C=C/C(=O)ONS.O=C(O)/C=C/c1cnc[nH]1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is RDBRIFXELVYYPU-ZSUQSBGYSA-N. The full InChI is InChI=1S/2C8H10N2O2.2C7H9N3O2S.C6H6N2O2.C3H8.CH5NS/c1-10-5-7(9-6-10)3-4-8(11)12-2;1-10-6-9-5-7(10)3-4-8(11)12-2;1-10-4-6(8-5-10)2-3-7(11)12-9-13;1-10-5-8-4-6(10)2-3-7(11)12-9-13;9-6(10)2-1-5-3-7-4-8-5;1-3-2;1-2-3/h2*3-6H,1-2H3;2*2-5,9,13H,1H3;1-4H,(H,7,8)(H,9,10);3H2,1-2H3;2-3H,1H3/b2*4-3+;2*3-2+;2-1+;;.
What are the key properties of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate?
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 976.18 g/mol, XLogP of 3.84, 12 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 160591477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).