ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate

C14H12Cl2N2O4S2 — CID 126334141

IUPACethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N\N2C(=O)CSC2=S)cc1Cl
InChIInChI=1S/C14H12Cl2N2O4S2/c1-2-21-12(20)6-22-13-9(15)3-8(4-10(13)16)5-17-18-11(19)7-24-14(18)23/h3-5H,2,6-7H2,1H3/b17-5-
InChIKeyOYMDOWLCAADMCK-ZWSORDCHSA-N
MW407.30 g/mol
LogP3.13
Rot. Bonds6

About ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate (PubChem CID 126334141) has the molecular formula C14H12Cl2N2O4S2 and a molecular weight of 407.30 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate
PubChem CID126334141
Molecular FormulaC14H12Cl2N2O4S2
Molecular Weight407.30 g/mol
Exact Mass405.96
IUPAC Nameethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=N\N2C(=O)CSC2=S)cc1Cl
InChIInChI=1S/C14H12Cl2N2O4S2/c1-2-21-12(20)6-22-13-9(15)3-8(4-10(13)16)5-17-18-11(19)7-24-14(18)23/h3-5H,2,6-7H2,1H3/b17-5-
InChIKeyOYMDOWLCAADMCK-ZWSORDCHSA-N
XLogP3.13
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137068648
ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126409638
3-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350323
ethyl 2-[2,6-dichloro-4-[(Z)-[3-[(2-chloro-4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126151431
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
CID 6909012
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126356447
3-[(E)-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352682
ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4048297
ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
CID 1324447
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757749
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135478875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate (CID 126334141) is ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=N\N2C(=O)CSC2=S)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate?
The InChIKey is OYMDOWLCAADMCK-ZWSORDCHSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4S2/c1-2-21-12(20)6-22-13-9(15)3-8(4-10(13)16)5-17-18-11(19)7-24-14(18)23/h3-5H,2,6-7H2,1H3/b17-5-.
What are the key properties of ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate has a molecular weight of 407.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126334141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).