[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate

C20H16ClNO5S2 — CID 19575019

IUPAC[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H16ClNO5S2/c1-3-26-15-9-11(10-16-18(23)22-20(28)29-16)8-14(21)17(15)27-19(24)12-4-6-13(25-2)7-5-12/h4-10H,3H2,1-2H3,(H,22,23,28)/b16-10-
InChIKeyHMQFUOHQHCPPGN-YBEGLDIGSA-N
MW449.94 g/mol
LogP4.46
Rot. Bonds6

About [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate

[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 19575019) has the molecular formula C20H16ClNO5S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID19575019
Molecular FormulaC20H16ClNO5S2
Molecular Weight449.94 g/mol
Exact Mass449.02
IUPAC Name[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H16ClNO5S2/c1-3-26-15-9-11(10-16-18(23)22-20(28)29-16)8-14(21)17(15)27-19(24)12-4-6-13(25-2)7-5-12/h4-10H,3H2,1-2H3,(H,22,23,28)/b16-10-
InChIKeyHMQFUOHQHCPPGN-YBEGLDIGSA-N
XLogP4.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenyl] 4-methoxybenzoate
CID 19574996
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572
[2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 2277140
(5E)-5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 166435079
(5E)-5-[[3-chloro-5-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226751
5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907356
(5Z)-5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2234797
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5094391
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 137069715
2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137080134
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 19575019) is [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is CCOc1cc(/C=C2\SC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is HMQFUOHQHCPPGN-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16ClNO5S2/c1-3-26-15-9-11(10-16-18(23)22-20(28)29-16)8-14(21)17(15)27-19(24)12-4-6-13(25-2)7-5-12/h4-10H,3H2,1-2H3,(H,22,23,28)/b16-10-.
What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?
[2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 449.94 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 19575019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).