[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate

C16H12N2O5S2 — CID 23934391

IUPAC[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=NN2C(=O)CSC2=S)ccc1OC(=O)c1ccco1
InChIInChI=1S/C16H12N2O5S2/c1-21-13-7-10(8-17-18-14(19)9-25-16(18)24)4-5-11(13)23-15(20)12-3-2-6-22-12/h2-8H,9H2,1H3
InChIKeyYRPTUHJMTNYDNQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.70
Rot. Bonds5

About [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate

[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 23934391) has the molecular formula C16H12N2O5S2 and a molecular weight of 376.42 g/mol. Its IUPAC name is [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
PubChem CID23934391
Molecular FormulaC16H12N2O5S2
Molecular Weight376.42 g/mol
Exact Mass376.02
IUPAC Name[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
SMILESCOc1cc(C=NN2C(=O)CSC2=S)ccc1OC(=O)c1ccco1
InChIInChI=1S/C16H12N2O5S2/c1-21-13-7-10(8-17-18-14(19)9-25-16(18)24)4-5-11(13)23-15(20)12-3-2-6-22-12/h2-8H,9H2,1H3
InChIKeyYRPTUHJMTNYDNQ-UHFFFAOYSA-N
XLogP2.70
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17026335
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 9058604
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868
[4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]-2-methoxyphenyl] furan-2-carboxylate
CID 9024509
3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 1353580
3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348807
[2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] furan-2-carboxylate
CID 23789735
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 29401774

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate (CID 23934391) is [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate is COc1cc(C=NN2C(=O)CSC2=S)ccc1OC(=O)c1ccco1.
What is the InChIKey of [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is YRPTUHJMTNYDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S2/c1-21-13-7-10(8-17-18-14(19)9-25-16(18)24)4-5-11(13)23-15(20)12-3-2-6-22-12/h2-8H,9H2,1H3.
What are the key properties of [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate?
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 23934391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).