4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate

C16H11N2O6S2- — CID 2176320

IUPAC4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H12N2O6S2/c1-23-12-6-9(5-11(14(12)19)18(21)22)7-13-15(20)17(16(25)26-13)8-10-3-2-4-24-10/h2-7,19H,8H2,1H3/p-1/b13-7+
InChIKeyVECMQEMHYIKJJA-NTUHNPAUSA-M
MW391.41 g/mol
LogP2.67
Rot. Bonds5

About 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 2176320) has the molecular formula C16H11N2O6S2- and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID2176320
Molecular FormulaC16H11N2O6S2-
Molecular Weight391.41 g/mol
Exact Mass391.01
IUPAC Name4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H12N2O6S2/c1-23-12-6-9(5-11(14(12)19)18(21)22)7-13-15(20)17(16(25)26-13)8-10-3-2-4-24-10/h2-7,19H,8H2,1H3/p-1/b13-7+
InChIKeyVECMQEMHYIKJJA-NTUHNPAUSA-M
XLogP2.67
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 2285965
2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 2249967
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369057
3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587547
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205018
(5Z)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1303607
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760617
[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 1347672
(5E)-5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1311162
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310
(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319990

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate (CID 2176320) is 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is VECMQEMHYIKJJA-NTUHNPAUSA-M. The full InChI is InChI=1S/C16H12N2O6S2/c1-23-12-6-9(5-11(14(12)19)18(21)22)7-13-15(20)17(16(25)26-13)8-10-3-2-4-24-10/h2-7,19H,8H2,1H3/p-1/b13-7+.
What are the key properties of 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 391.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 2176320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).