2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C15H13BrNO5S2- — CID 2285478

IUPAC2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCOCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])SC1=S
InChIInChI=1S/C15H14BrNO5S2/c1-21-5-4-17-14(20)12(24-15(17)23)7-9-6-10(16)2-3-11(9)22-8-13(18)19/h2-3,6-7H,4-5,8H2,1H3,(H,18,19)/p-1/b12-7-
InChIKeyPQYGUBOZZDIIFN-GHXNOFRVSA-M
MW431.31 g/mol
LogP1.43
Rot. Bonds7

About 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 2285478) has the molecular formula C15H13BrNO5S2- and a molecular weight of 431.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID2285478
Molecular FormulaC15H13BrNO5S2-
Molecular Weight431.31 g/mol
Exact Mass429.94
IUPAC Name2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCOCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])SC1=S
InChIInChI=1S/C15H14BrNO5S2/c1-21-5-4-17-14(20)12(24-15(17)23)7-9-6-10(16)2-3-11(9)22-8-13(18)19/h2-3,6-7H,4-5,8H2,1H3,(H,18,19)/p-1/b12-7-
InChIKeyPQYGUBOZZDIIFN-GHXNOFRVSA-M
XLogP1.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2285479
3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2186214
3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5046213
(5Z)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280313
methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126240722
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6067299
ethyl 6-[(5E)-5-[(5-bromo-2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196220
3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 16628799
ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4574856
(5E)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 55464768
2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1326684
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 2285478) is 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])SC1=S.
What is the InChIKey of 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is PQYGUBOZZDIIFN-GHXNOFRVSA-M. The full InChI is InChI=1S/C15H14BrNO5S2/c1-21-5-4-17-14(20)12(24-15(17)23)7-9-6-10(16)2-3-11(9)22-8-13(18)19/h2-3,6-7H,4-5,8H2,1H3,(H,18,19)/p-1/b12-7-.
What are the key properties of 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 431.31 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 2285478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).