2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid

C19H32N2O3S — CID 54249932

IUPAC2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid
SMILESCCCCCCC/N=C1\SC(=CC(=O)O)C(=O)N1CCCCCCC
InChIInChI=1S/C19H32N2O3S/c1-3-5-7-9-11-13-20-19-21(14-12-10-8-6-4-2)18(24)16(25-19)15-17(22)23/h15H,3-14H2,1-2H3,(H,22,23)/b16-15?,20-19-
InChIKeyQWANYZDYHAXWTD-WHEQMIJTSA-N
MW368.54 g/mol
LogP4.83
Rot. Bonds13

About 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid

2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid (PubChem CID 54249932) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid
PubChem CID54249932
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid
SMILESCCCCCCC/N=C1\SC(=CC(=O)O)C(=O)N1CCCCCCC
InChIInChI=1S/C19H32N2O3S/c1-3-5-7-9-11-13-20-19-21(14-12-10-8-6-4-2)18(24)16(25-19)15-17(22)23/h15H,3-14H2,1-2H3,(H,22,23)/b16-15?,20-19-
InChIKeyQWANYZDYHAXWTD-WHEQMIJTSA-N
XLogP4.83
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 21231925
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
(5Z)-3-butyl-2-butylimino-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838764
(5E)-3-butyl-2-butylimino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6137227
3-butyl-2-butylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515556
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
3-butyl-2-butylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515548
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
3-butyl-2-butylimino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515502

Frequently Asked Questions

What is the IUPAC name of 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid?
The IUPAC name of 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid (CID 54249932) is 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid.
What is the SMILES notation for 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid?
The canonical SMILES for 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid is CCCCCCC/N=C1\SC(=CC(=O)O)C(=O)N1CCCCCCC.
What is the InChIKey of 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid?
The InChIKey is QWANYZDYHAXWTD-WHEQMIJTSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-3-5-7-9-11-13-20-19-21(14-12-10-8-6-4-2)18(24)16(25-19)15-17(22)23/h15H,3-14H2,1-2H3,(H,22,23)/b16-15?,20-19-.
What are the key properties of 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid?
2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid has a molecular weight of 368.54 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-heptyl-2-heptylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetic acid is sourced from PubChem (CID 54249932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).