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

C24H18N2O7S3 — CID 73403755

IUPAC[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H18N2O7S3/c1-32-20-13-17(14-21-23(27)25(24(34)35-21)15-16-7-3-2-4-8-16)11-12-19(20)33-36(30,31)22-10-6-5-9-18(22)26(28)29/h2-14H,15H2,1H3
InChIKeyXTTLSZFVSLTGFN-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.77
Rot. Bonds8

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

[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 73403755) has the molecular formula C24H18N2O7S3 and a molecular weight of 542.62 g/mol. Its IUPAC name is [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID73403755
Molecular FormulaC24H18N2O7S3
Molecular Weight542.62 g/mol
Exact Mass542.03
IUPAC Name[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
SMILESCOc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H18N2O7S3/c1-32-20-13-17(14-21-23(27)25(24(34)35-21)15-16-7-3-2-4-8-16)11-12-19(20)33-36(30,31)22-10-6-5-9-18(22)26(28)29/h2-14H,15H2,1H3
InChIKeyXTTLSZFVSLTGFN-UHFFFAOYSA-N
XLogP4.77
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.77
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-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 2272404
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2890783
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 50871602
4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 2285965
[2-methoxy-4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzenesulfonate
CID 50871526
(5E)-3-benzyl-5-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773053
[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 2720081
[4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126262297
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 73403755) is [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is XTTLSZFVSLTGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7S3/c1-32-20-13-17(14-21-23(27)25(24(34)35-21)15-16-7-3-2-4-8-16)11-12-19(20)33-36(30,31)22-10-6-5-9-18(22)26(28)29/h2-14H,15H2,1H3.
What are the key properties of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 542.62 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 73403755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).