methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate

C15H19N3O3S — CID 139218480

IUPACmethyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate
SMILESC=CCN1C(=O)/C(=C\C(=O)OC)N(/N=C/C=C/CCC)C1=S
InChIInChI=1S/C15H19N3O3S/c1-4-6-7-8-9-16-18-12(11-13(19)21-3)14(20)17(10-5-2)15(18)22/h5,7-9,11H,2,4,6,10H2,1,3H3/b8-7+,12-11+,16-9+
InChIKeyUSFYRIQLPUUVLP-CZFWQHIGSA-N
MW321.40 g/mol
LogP2.00
Rot. Bonds7

About methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate

methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate (PubChem CID 139218480) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate
PubChem CID139218480
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namemethyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate
SMILESC=CCN1C(=O)/C(=C\C(=O)OC)N(/N=C/C=C/CCC)C1=S
InChIInChI=1S/C15H19N3O3S/c1-4-6-7-8-9-16-18-12(11-13(19)21-3)14(20)17(10-5-2)15(18)22/h5,7-9,11H,2,4,6,10H2,1,3H3/b8-7+,12-11+,16-9+
InChIKeyUSFYRIQLPUUVLP-CZFWQHIGSA-N
XLogP2.00
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate (CID 139218480) is methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate is C=CCN1C(=O)/C(=C\C(=O)OC)N(/N=C/C=C/CCC)C1=S.
What is the InChIKey of methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate?
The InChIKey is USFYRIQLPUUVLP-CZFWQHIGSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-6-7-8-9-16-18-12(11-13(19)21-3)14(20)17(10-5-2)15(18)22/h5,7-9,11H,2,4,6,10H2,1,3H3/b8-7+,12-11+,16-9+.
What are the key properties of methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate?
methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate has a molecular weight of 321.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-[(E)-[(E)-hex-2-enylidene]amino]-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 139218480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).