(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H17NO2S2 — CID 1317953

IUPAC(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(CCCc3ccccc3)C2=O)o1
InChIInChI=1S/C18H17NO2S2/c1-13-9-10-15(21-13)12-16-17(20)19(18(22)23-16)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b16-12+
InChIKeySZZHICMREUMCCS-FOWTUZBSSA-N
MW343.47 g/mol
LogP4.42
Rot. Bonds5

About (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1317953) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1317953
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Name(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(CCCc3ccccc3)C2=O)o1
InChIInChI=1S/C18H17NO2S2/c1-13-9-10-15(21-13)12-16-17(20)19(18(22)23-16)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b16-12+
InChIKeySZZHICMREUMCCS-FOWTUZBSSA-N
XLogP4.42
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
6-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4118126
2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172417
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6614782
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6136546
(5Z)-3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1290545
3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2928154
(5Z)-3-benzyl-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262136
(5Z)-3-[(2-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249390
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1317953) is (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2/SC(=S)N(CCCc3ccccc3)C2=O)o1.
What is the InChIKey of (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SZZHICMREUMCCS-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-13-9-10-15(21-13)12-16-17(20)19(18(22)23-16)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b16-12+.
What are the key properties of (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1317953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).