(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C12H14N2O2S — CID 71244099

IUPAC(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOCCN1C(=O)/C(=C/c2cccs2)N=C1C
InChIInChI=1S/C12H14N2O2S/c1-9-13-11(8-10-4-3-7-17-10)12(15)14(9)5-6-16-2/h3-4,7-8H,5-6H2,1-2H3/b11-8-
InChIKeyPHTHGYQBCPSFEL-FLIBITNWSA-N
MW250.32 g/mol
LogP2.00
Rot. Bonds4

About (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 71244099) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID71244099
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOCCN1C(=O)/C(=C/c2cccs2)N=C1C
InChIInChI=1S/C12H14N2O2S/c1-9-13-11(8-10-4-3-7-17-10)12(15)14(9)5-6-16-2/h3-4,7-8H,5-6H2,1-2H3/b11-8-
InChIKeyPHTHGYQBCPSFEL-FLIBITNWSA-N
XLogP2.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-methylsulfanyl-3-(morpholinomethyl)-5-(2-thienylmethylene)imidazol-4-one
CID 5469483
(5Z)-3-prop-2-enyl-2-prop-2-enylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 5470559
(5Z)-2-[(E)-but-2-enyl]sulfanyl-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 5470565
2-(4-Morpholinyl)-5-(2-thienylmethylene)-3,5-dihydro-4H-imidazol-4-one
CID 135493955
(2Z)-2-(thiophen-2-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2331366
ethyl {[(4E)-1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}acetate
CID 19576008
ethyl 2-[(4Z)-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-1-yl]acetate
CID 71244100
(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 136265722
ethane;(4Z)-2-methyl-4-(thiophen-2-ylmethylidene)-1H-imidazol-5-one
CID 144516717
(5E)-3-(3-chloropropyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 156218757
2-Methylsulfanyl-3-(morpholin-4-ylmethyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 390857
3-Prop-2-enyl-2-prop-2-enylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
CID 396554

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 71244099) is (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is COCCN1C(=O)/C(=C/c2cccs2)N=C1C.
What is the InChIKey of (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is PHTHGYQBCPSFEL-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9-13-11(8-10-4-3-7-17-10)12(15)14(9)5-6-16-2/h3-4,7-8H,5-6H2,1-2H3/b11-8-.
What are the key properties of (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 250.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-methoxyethyl)-2-methyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 71244099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).