(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H21NO3S — CID 44665705

IUPAC(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCCCCOc1ccccc1/C=C1\SC(=O)NC1=O
InChIInChI=1S/C17H21NO3S/c1-2-3-4-5-8-11-21-14-10-7-6-9-13(14)12-15-16(19)18-17(20)22-15/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,19,20)/b15-12-
InChIKeyHEXKSGUJZPVTLC-QINSGFPZSA-N
MW319.43 g/mol
LogP4.36
Rot. Bonds8

About (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44665705) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44665705
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCCCCOc1ccccc1/C=C1\SC(=O)NC1=O
InChIInChI=1S/C17H21NO3S/c1-2-3-4-5-8-11-21-14-10-7-6-9-13(14)12-15-16(19)18-17(20)22-15/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,19,20)/b15-12-
InChIKeyHEXKSGUJZPVTLC-QINSGFPZSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-decoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 59994086
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
(5E)-5-[[2-[2-(diethylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87385706
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277736
(5Z)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634014
(5E)-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1490858
5-[(3-butoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73069342
3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135545097
18-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyoctadecanoic acid
CID 59122880
17-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxyheptadecanoic acid
CID 72523065
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135526303

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 44665705) is (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCCCCOc1ccccc1/C=C1\SC(=O)NC1=O.
What is the InChIKey of (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HEXKSGUJZPVTLC-QINSGFPZSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-3-4-5-8-11-21-14-10-7-6-9-13(14)12-15-16(19)18-17(20)22-15/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,19,20)/b15-12-.
What are the key properties of (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 319.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-heptoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44665705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).