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

C17H12ClNO5S2 — CID 2181965

IUPAC[2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1ccco1
InChIInChI=1S/C17H12ClNO5S2/c1-19-15(20)13(26-17(19)25)8-9-6-10(18)14(12(7-9)22-2)24-16(21)11-4-3-5-23-11/h3-8H,1-2H3/b13-8-
InChIKeyGJBQERCFGJFHAV-JYRVWZFOSA-N
MW409.87 g/mol
LogP3.99
Rot. Bonds4

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

[2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 2181965) has the molecular formula C17H12ClNO5S2 and a molecular weight of 409.87 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID2181965
Molecular FormulaC17H12ClNO5S2
Molecular Weight409.87 g/mol
Exact Mass408.98
IUPAC Name[2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1ccco1
InChIInChI=1S/C17H12ClNO5S2/c1-19-15(20)13(26-17(19)25)8-9-6-10(18)14(12(7-9)22-2)24-16(21)11-4-3-5-23-11/h3-8H,1-2H3/b13-8-
InChIKeyGJBQERCFGJFHAV-JYRVWZFOSA-N
XLogP3.99
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.99
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295877
(2-chloro-4-formyl-6-methoxyphenyl) furan-2-carboxylate
CID 974648
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372850
[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 4273002
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4246886
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5457043
(5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498445
[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
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 2934404
[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 2181914

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate (CID 2181965) is [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1ccco1.
What is the InChIKey of [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is GJBQERCFGJFHAV-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12ClNO5S2/c1-19-15(20)13(26-17(19)25)8-9-6-10(18)14(12(7-9)22-2)24-16(21)11-4-3-5-23-11/h3-8H,1-2H3/b13-8-.
What are the key properties of [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate?
[2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2181965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).