[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate

C16H11NO5S2 — CID 1353580

IUPAC[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C16H11NO5S2/c1-20-12-7-9(8-13-14(18)17-16(23)24-13)4-5-10(12)22-15(19)11-3-2-6-21-11/h2-8H,1H3,(H,17,18,23)/b13-8-
InChIKeyGEGVVFXOWNIEEO-JYRVWZFOSA-N
MW361.40 g/mol
LogP3.00
Rot. Bonds4

About [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 1353580) has the molecular formula C16H11NO5S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID1353580
Molecular FormulaC16H11NO5S2
Molecular Weight361.40 g/mol
Exact Mass361.01
IUPAC Name[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2\SC(=S)NC2=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C16H11NO5S2/c1-20-12-7-9(8-13-14(18)17-16(23)24-13)4-5-10(12)22-15(19)11-3-2-6-21-11/h2-8H,1H3,(H,17,18,23)/b13-8-
InChIKeyGEGVVFXOWNIEEO-JYRVWZFOSA-N
XLogP3.00
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.00
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-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 92976069
[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 4834219
[4-[(Z)-(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2574532
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5457043
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 29401774
5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3445411
N-benzyl-2-[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 1305214
5-[[4-[2-(4-ethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4009922

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (CID 1353580) is [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is COc1cc(/C=C2\SC(=S)NC2=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is GEGVVFXOWNIEEO-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H11NO5S2/c1-20-12-7-9(8-13-14(18)17-16(23)24-13)4-5-10(12)22-15(19)11-3-2-6-21-11/h2-8H,1H3,(H,17,18,23)/b13-8-.
What are the key properties of [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1353580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).