5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20ClNO3S2 — CID 2903912

IUPAC5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(Cl)ccc2OCCCOc2ccccc2)SC1=S
InChIInChI=1S/C21H20ClNO3S2/c1-2-23-20(24)19(28-21(23)27)14-15-13-16(22)9-10-18(15)26-12-6-11-25-17-7-4-3-5-8-17/h3-5,7-10,13-14H,2,6,11-12H2,1H3
InChIKeyDNIAAELSGMGURC-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.41
Rot. Bonds8

About 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2903912) has the molecular formula C21H20ClNO3S2 and a molecular weight of 433.98 g/mol. Its IUPAC name is 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2903912
Molecular FormulaC21H20ClNO3S2
Molecular Weight433.98 g/mol
Exact Mass433.06
IUPAC Name5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(Cl)ccc2OCCCOc2ccccc2)SC1=S
InChIInChI=1S/C21H20ClNO3S2/c1-2-23-20(24)19(28-21(23)27)14-15-13-16(22)9-10-18(15)26-12-6-11-25-17-7-4-3-5-8-17/h3-5,7-10,13-14H,2,6,11-12H2,1H3
InChIKeyDNIAAELSGMGURC-UHFFFAOYSA-N
XLogP5.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198674
5-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904215
5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3642016
(5Z)-3-ethyl-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278309
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
(5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209755
3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1308490
5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905782
(5Z)-3-ethyl-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6509492
5-[[2-[3-(2,3-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907258
(5Z)-5-[[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17017744
(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230664

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2903912) is 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cc(Cl)ccc2OCCCOc2ccccc2)SC1=S.
What is the InChIKey of 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DNIAAELSGMGURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S2/c1-2-23-20(24)19(28-21(23)27)14-15-13-16(22)9-10-18(15)26-12-6-11-25-17-7-4-3-5-8-17/h3-5,7-10,13-14H,2,6,11-12H2,1H3.
What are the key properties of 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.98 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2903912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).