5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C18H13N3O4S2 — CID 5467830

IUPAC5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=Cc1ccccc1)/C=C1/SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O
InChIInChI=1S/C18H13N3O4S2/c1-10(7-11-5-3-2-4-6-11)8-13-16(24)21(18(26)27-13)9-12-14(22)19-17(25)20-15(12)23/h2-9H,1H3,(H2,19,20,22,23,25)/b10-7?,13-8+
InChIKeyOSEJWEDHCMQAEQ-NVCCEWIFSA-N
MW399.45 g/mol
LogP2.08
Rot. Bonds3

About 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5467830) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5467830
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC Name5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC(=Cc1ccccc1)/C=C1/SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O
InChIInChI=1S/C18H13N3O4S2/c1-10(7-11-5-3-2-4-6-11)8-13-16(24)21(18(26)27-13)9-12-14(22)19-17(25)20-15(12)23/h2-9H,1H3,(H2,19,20,22,23,25)/b10-7?,13-8+
InChIKeyOSEJWEDHCMQAEQ-NVCCEWIFSA-N
XLogP2.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 20832194
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7012027
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 2867373
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 92912207
(2R)-3-methyl-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 40604032
(2S)-3-methyl-2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6348181
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735

Frequently Asked Questions

What is the IUPAC name of 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5467830) is 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CC(=Cc1ccccc1)/C=C1/SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O.
What is the InChIKey of 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OSEJWEDHCMQAEQ-NVCCEWIFSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c1-10(7-11-5-3-2-4-6-11)8-13-16(24)21(18(26)27-13)9-12-14(22)19-17(25)20-15(12)23/h2-9H,1H3,(H2,19,20,22,23,25)/b10-7?,13-8+.
What are the key properties of 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 399.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5467830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).