2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

C14H11N2O5S2- — CID 2249967

IUPAC2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C14H12N2O5S2/c1-3-4-15-13(18)11(23-14(15)22)7-8-5-9(16(19)20)12(17)10(6-8)21-2/h3,5-7,17H,1,4H2,2H3/p-1/b11-7+
InChIKeyLGEFNBRRCXRSDH-YRNVUSSQSA-M
MW351.39 g/mol
LogP2.06
Rot. Bonds5

About 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate

2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (PubChem CID 2249967) has the molecular formula C14H11N2O5S2- and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
PubChem CID2249967
Molecular FormulaC14H11N2O5S2-
Molecular Weight351.39 g/mol
Exact Mass351.01
IUPAC Name2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
SMILESC=CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)SC1=S
InChIInChI=1S/C14H12N2O5S2/c1-3-4-15-13(18)11(23-14(15)22)7-8-5-9(16(19)20)12(17)10(6-8)21-2/h3,5-7,17H,1,4H2,2H3/p-1/b11-7+
InChIKeyLGEFNBRRCXRSDH-YRNVUSSQSA-M
XLogP2.06
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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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
4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 2176320
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1305962
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6510691
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 7031718
[2-methoxy-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 2940781

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The IUPAC name of 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate (CID 2249967) is 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The canonical SMILES for 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is C=CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)SC1=S.
What is the InChIKey of 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
The InChIKey is LGEFNBRRCXRSDH-YRNVUSSQSA-M. The full InChI is InChI=1S/C14H12N2O5S2/c1-3-4-15-13(18)11(23-14(15)22)7-8-5-9(16(19)20)12(17)10(6-8)21-2/h3,5-7,17H,1,4H2,2H3/p-1/b11-7+.
What are the key properties of 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate?
2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate has a molecular weight of 351.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate is sourced from PubChem (CID 2249967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).