ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C17H13Cl2NO5S — CID 1326871

IUPACethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O
InChIInChI=1S/C17H13Cl2NO5S/c1-3-5-20-16(22)13(26-17(20)23)8-10-6-11(18)15(12(19)7-10)25-9-14(21)24-4-2/h1,6-8H,4-5,9H2,2H3/b13-8-
InChIKeyBQENCIUJRQLYHS-JYRVWZFOSA-N
MW414.27 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 1326871) has the molecular formula C17H13Cl2NO5S and a molecular weight of 414.27 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID1326871
Molecular FormulaC17H13Cl2NO5S
Molecular Weight414.27 g/mol
Exact Mass412.99
IUPAC Nameethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESC#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O
InChIInChI=1S/C17H13Cl2NO5S/c1-3-5-20-16(22)13(26-17(20)23)8-10-6-11(18)15(12(19)7-10)25-9-14(21)24-4-2/h1,6-8H,4-5,9H2,2H3/b13-8-
InChIKeyBQENCIUJRQLYHS-JYRVWZFOSA-N
XLogP3.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1333807
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-[2-bromo-6-chloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2276947
ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126156680
ethyl 2-[2,6-dichloro-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 1499461
methyl (2R)-2-[(5E)-5-[[3,5-dichloro-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126082042
ethyl 2-[4-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 126159339
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126182275
ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 5042220
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
methyl 2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 2914791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 1326871) is ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is BQENCIUJRQLYHS-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H13Cl2NO5S/c1-3-5-20-16(22)13(26-17(20)23)8-10-6-11(18)15(12(19)7-10)25-9-14(21)24-4-2/h1,6-8H,4-5,9H2,2H3/b13-8-.
What are the key properties of ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 414.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 1326871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).