2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H18BrNO6S2 — CID 126086845

IUPAC2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C18H18BrNO6S2/c1-24-13-5-10(12(19)7-14(13)26-9-16(21)22)6-15-17(23)20(18(27)28-15)8-11-3-2-4-25-11/h5-7,11H,2-4,8-9H2,1H3,(H,21,22)/b15-6-/t11-/m1/s1
InChIKeyDSWVDYIYFJMDSJ-HJCFUPBFSA-N
MW488.38 g/mol
LogP3.30
Rot. Bonds7

About 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126086845) has the molecular formula C18H18BrNO6S2 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126086845
Molecular FormulaC18H18BrNO6S2
Molecular Weight488.38 g/mol
Exact Mass486.98
IUPAC Name2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C18H18BrNO6S2/c1-24-13-5-10(12(19)7-14(13)26-9-16(21)22)6-15-17(23)20(18(27)28-15)8-11-3-2-4-25-11/h5-7,11H,2-4,8-9H2,1H3,(H,21,22)/b15-6-/t11-/m1/s1
InChIKeyDSWVDYIYFJMDSJ-HJCFUPBFSA-N
XLogP3.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.30
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
4-[[5-bromo-2-ethoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082651
methyl 2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097062
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086251
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090574
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 2892271
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087480
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087483
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126274735
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126086845) is 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is DSWVDYIYFJMDSJ-HJCFUPBFSA-N. The full InChI is InChI=1S/C18H18BrNO6S2/c1-24-13-5-10(12(19)7-14(13)26-9-16(21)22)6-15-17(23)20(18(27)28-15)8-11-3-2-4-25-11/h5-7,11H,2-4,8-9H2,1H3,(H,21,22)/b15-6-/t11-/m1/s1.
What are the key properties of 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 488.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126086845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).