(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C18H18ClNO5S — CID 126251110

IUPAC(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC
InChIInChI=1S/C18H18ClNO5S/c1-4-7-25-16-13(19)9-12(10-14(16)24-3)11-15-17(21)20(18(22)26-15)6-5-8-23-2/h1,9-11H,5-8H2,2-3H3/b15-11+
InChIKeyKRFGYTFBJBLPSV-RVDMUPIBSA-N
MW395.86 g/mol
LogP3.43
Rot. Bonds8

About (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126251110) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126251110
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC
InChIInChI=1S/C18H18ClNO5S/c1-4-7-25-16-13(19)9-12(10-14(16)24-3)11-15-17(21)20(18(22)26-15)6-5-8-23-2/h1,9-11H,5-8H2,2-3H3/b15-11+
InChIKeyKRFGYTFBJBLPSV-RVDMUPIBSA-N
XLogP3.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139986
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2217658
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244687
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260610
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280155
(5Z)-3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2177910
3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2930084
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126248329
5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 4578489

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126251110) is (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is KRFGYTFBJBLPSV-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-4-7-25-16-13(19)9-12(10-14(16)24-3)11-15-17(21)20(18(22)26-15)6-5-8-23-2/h1,9-11H,5-8H2,2-3H3/b15-11+.
What are the key properties of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 395.86 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126251110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).