[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate

C14H12BrNO4S2 — CID 2885740

IUPAC[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C14H12BrNO4S2/c1-3-19-10-5-8(4-9(15)12(10)20-7(2)17)6-11-13(18)16-14(21)22-11/h4-6H,3H2,1-2H3,(H,16,18,21)
InChIKeyKUOUMXXCYXPOCX-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.26
Rot. Bonds4

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

[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (PubChem CID 2885740) has the molecular formula C14H12BrNO4S2 and a molecular weight of 402.29 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
PubChem CID2885740
Molecular FormulaC14H12BrNO4S2
Molecular Weight402.29 g/mol
Exact Mass400.94
IUPAC Name[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C14H12BrNO4S2/c1-3-19-10-5-8(4-9(15)12(10)20-7(2)17)6-11-13(18)16-14(21)22-11/h4-6H,3H2,1-2H3,(H,16,18,21)
InChIKeyKUOUMXXCYXPOCX-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2165272
5-[[3-bromo-4-[2-(2,6-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3451275
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
(5Z)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2169991
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 126229724
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7911572
(5Z)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354872
(5E)-5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 166435079
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
CID 126260001
[2-bromo-6-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 2934385
(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201226
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (CID 2885740) is [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
The InChIKey is KUOUMXXCYXPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S2/c1-3-19-10-5-8(4-9(15)12(10)20-7(2)17)6-11-13(18)16-14(21)22-11/h4-6H,3H2,1-2H3,(H,16,18,21).
What are the key properties of [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?
[2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate has a molecular weight of 402.29 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 2885740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).