(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H16ClNO3S2 — CID 34260208

IUPAC(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1C[C@@H]1CCCO1
InChIInChI=1S/C19H16ClNO3S2/c20-13-4-1-3-12(9-13)16-7-6-14(24-16)10-17-18(22)21(19(25)26-17)11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10+/t15-/m0/s1
InChIKeyLWYGJZUFHICPDM-ADFUCPMPSA-N
MW405.93 g/mol
LogP4.98
Rot. Bonds4

About (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 34260208) has the molecular formula C19H16ClNO3S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID34260208
Molecular FormulaC19H16ClNO3S2
Molecular Weight405.93 g/mol
Exact Mass405.03
IUPAC Name(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1C[C@@H]1CCCO1
InChIInChI=1S/C19H16ClNO3S2/c20-13-4-1-3-12(9-13)16-7-6-14(24-16)10-17-18(22)21(19(25)26-17)11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10+/t15-/m0/s1
InChIKeyLWYGJZUFHICPDM-ADFUCPMPSA-N
XLogP4.98
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1240187
(5Z)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126086776
(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126091515
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088874
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283430
ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 24756226
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
(5Z)-5-[[5-(3-nitrocyclohexyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58769066
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2185982
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 34260208) is (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1C[C@@H]1CCCO1.
What is the InChIKey of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LWYGJZUFHICPDM-ADFUCPMPSA-N. The full InChI is InChI=1S/C19H16ClNO3S2/c20-13-4-1-3-12(9-13)16-7-6-14(24-16)10-17-18(22)21(19(25)26-17)11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10+/t15-/m0/s1.
What are the key properties of (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 405.93 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 34260208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).