(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C15H19N3O3S — CID 71697256

IUPAC(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2\SC(=O)N(C(CN)CN)C2=O)cc1
InChIInChI=1S/C15H19N3O3S/c1-2-21-12-5-3-10(4-6-12)7-13-14(19)18(15(20)22-13)11(8-16)9-17/h3-7,11H,2,8-9,16-17H2,1H3/b13-7-
InChIKeyBVRQBJBZCNOAOC-QPEQYQDCSA-N
MW321.40 g/mol
LogP1.41
Rot. Bonds6

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

(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71697256) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71697256
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2\SC(=O)N(C(CN)CN)C2=O)cc1
InChIInChI=1S/C15H19N3O3S/c1-2-21-12-5-3-10(4-6-12)7-13-14(19)18(15(20)22-13)11(8-16)9-17/h3-7,11H,2,8-9,16-17H2,1H3/b13-7-
InChIKeyBVRQBJBZCNOAOC-QPEQYQDCSA-N
XLogP1.41
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(1-aminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 90235883
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5E)-3-[(2S)-butan-2-yl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019966
methyl (2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 1401520
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5Z)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126064183
(5Z)-3-tert-butyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136980
(5Z)-3-(4-ethoxyphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18839726
(2S,3S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 7656314
(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 71697256) is (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2\SC(=O)N(C(CN)CN)C2=O)cc1.
What is the InChIKey of (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BVRQBJBZCNOAOC-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-21-12-5-3-10(4-6-12)7-13-14(19)18(15(20)22-13)11(8-16)9-17/h3-7,11H,2,8-9,16-17H2,1H3/b13-7-.
What are the key properties of (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 321.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-diaminopropan-2-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71697256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).