methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

C14H22N2O3S — CID 21231925

IUPACmethyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCCCC/N=C1\S/C(=C\C(=O)OC)C(=O)N1CCCC
InChIInChI=1S/C14H22N2O3S/c1-4-6-8-15-14-16(9-7-5-2)13(18)11(20-14)10-12(17)19-3/h10H,4-9H2,1-3H3/b11-10-,15-14-
InChIKeyODNKKWOYVLOYFK-JPTBNZNUSA-N
MW298.41 g/mol
LogP2.57
Rot. Bonds7

About methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 21231925) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID21231925
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCCCC/N=C1\S/C(=C\C(=O)OC)C(=O)N1CCCC
InChIInChI=1S/C14H22N2O3S/c1-4-6-8-15-14-16(9-7-5-2)13(18)11(20-14)10-12(17)19-3/h10H,4-9H2,1-3H3/b11-10-,15-14-
InChIKeyODNKKWOYVLOYFK-JPTBNZNUSA-N
XLogP2.57
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid
CID 54249932
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
4-[(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515536
4-[(Z)-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 6137232
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-butylimino-1,3-thiazolidin-4-one
CID 6137241
(5Z)-3-butyl-2-butylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18838774
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515502
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
methyl (2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetate
CID 139237263

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (CID 21231925) is methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is CCCC/N=C1\S/C(=C\C(=O)OC)C(=O)N1CCCC.
What is the InChIKey of methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is ODNKKWOYVLOYFK-JPTBNZNUSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-6-8-15-14-16(9-7-5-2)13(18)11(20-14)10-12(17)19-3/h10H,4-9H2,1-3H3/b11-10-,15-14-.
What are the key properties of methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 298.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 21231925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).