[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate

C20H16N2O6S2 — CID 6533551

IUPAC[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate
SMILESCCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6S2/c1-3-27-16-8-12(9-17-18(23)21-20(29)30-17)4-5-15(16)28-19(24)13-6-11(2)7-14(10-13)22(25)26/h4-10H,3H2,1-2H3,(H,21,23,29)/b17-9+
InChIKeyBEHHFBDNLNTHSG-RQZCQDPDSA-N
MW444.49 g/mol
LogP4.01
Rot. Bonds6

About [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate

[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate (PubChem CID 6533551) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate
PubChem CID6533551
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate
SMILESCCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6S2/c1-3-27-16-8-12(9-17-18(23)21-20(29)30-17)4-5-15(16)28-19(24)13-6-11(2)7-14(10-13)22(25)26/h4-10H,3H2,1-2H3,(H,21,23,29)/b17-9+
InChIKeyBEHHFBDNLNTHSG-RQZCQDPDSA-N
XLogP4.01
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 3100835
[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267912
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 2271388
[2-benzoyloxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 92976069
[2-benzoyloxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 6611151
2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19256391
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201254
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate (CID 6533551) is [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate is CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate?
The InChIKey is BEHHFBDNLNTHSG-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c1-3-27-16-8-12(9-17-18(23)21-20(29)30-17)4-5-15(16)28-19(24)13-6-11(2)7-14(10-13)22(25)26/h4-10H,3H2,1-2H3,(H,21,23,29)/b17-9+.
What are the key properties of [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate?
[2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate has a molecular weight of 444.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methyl-5-nitrobenzoate is sourced from PubChem (CID 6533551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).