(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C15H11Cl2NO3S — CID 1333807

IUPAC(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O
InChIInChI=1S/C15H11Cl2NO3S/c1-3-5-18-14(19)12(22-15(18)20)8-9-6-10(16)13(21-4-2)11(17)7-9/h1,6-8H,4-5H2,2H3/b12-8-
InChIKeyRZNFRRMAGCLTER-WQLSENKSSA-N
MW356.23 g/mol
LogP4.06
Rot. Bonds4

About (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1333807) has the molecular formula C15H11Cl2NO3S and a molecular weight of 356.23 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1333807
Molecular FormulaC15H11Cl2NO3S
Molecular Weight356.23 g/mol
Exact Mass354.98
IUPAC Name(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O
InChIInChI=1S/C15H11Cl2NO3S/c1-3-5-18-14(19)12(22-15(18)20)8-9-6-10(16)13(21-4-2)11(17)7-9/h1,6-8H,4-5H2,2H3/b12-8-
InChIKeyRZNFRRMAGCLTER-WQLSENKSSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 1326871
2-[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 2290359
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208942
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 4545708
(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126056353
(5E)-3-(cyclohexylmethyl)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126143133
2-[2-bromo-6-chloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2276947
(5E)-5-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126056033
5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2928303
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2287085
N-butyl-2-[(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126218042

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1333807) is (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC)c(Cl)c2)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is RZNFRRMAGCLTER-WQLSENKSSA-N. The full InChI is InChI=1S/C15H11Cl2NO3S/c1-3-5-18-14(19)12(22-15(18)20)8-9-6-10(16)13(21-4-2)11(17)7-9/h1,6-8H,4-5H2,2H3/b12-8-.
What are the key properties of (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 356.23 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1333807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).