[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

C19H16N2O7S3 — CID 2272404

IUPAC[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S
InChIInChI=1S/C19H16N2O7S3/c1-3-20-18(22)16(30-19(20)29)11-12-8-9-14(15(10-12)27-2)28-31(25,26)17-7-5-4-6-13(17)21(23)24/h4-11H,3H2,1-2H3/b16-11-
InChIKeyJCSCIXCELUUPFP-WJDWOHSUSA-N
MW480.55 g/mol
LogP3.59
Rot. Bonds7

About [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 2272404) has the molecular formula C19H16N2O7S3 and a molecular weight of 480.55 g/mol. Its IUPAC name is [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID2272404
Molecular FormulaC19H16N2O7S3
Molecular Weight480.55 g/mol
Exact Mass480.01
IUPAC Name[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S
InChIInChI=1S/C19H16N2O7S3/c1-3-20-18(22)16(30-19(20)29)11-12-8-9-14(15(10-12)27-2)28-31(25,26)17-7-5-4-6-13(17)21(23)24/h4-11H,3H2,1-2H3/b16-11-
InChIKeyJCSCIXCELUUPFP-WJDWOHSUSA-N
XLogP3.59
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 73403755
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 50871602
[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 50871526
[4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126262297
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2890783
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
[2-methoxy-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2287318
(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351031
sodium 5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzenesulfonic acid
CID 54611140
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide
CID 2912866
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870875

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 2272404) is [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S.
What is the InChIKey of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is JCSCIXCELUUPFP-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16N2O7S3/c1-3-20-18(22)16(30-19(20)29)11-12-8-9-14(15(10-12)27-2)28-31(25,26)17-7-5-4-6-13(17)21(23)24/h4-11H,3H2,1-2H3/b16-11-.
What are the key properties of [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 480.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2272404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).