(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C15H11N3O5S3 — CID 135950141

IUPAC(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)S2)cc1
InChIInChI=1S/C15H11N3O5S3/c1-9-2-5-11(6-3-9)26(22,23)17-15-16-14(19)12(25-15)8-10-4-7-13(24-10)18(20)21/h2-8H,1H3,(H,16,17,19)/b12-8-
InChIKeyOEHLGEISKDUBFK-WQLSENKSSA-N
MW409.47 g/mol
LogP2.91
Rot. Bonds4

About (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 135950141) has the molecular formula C15H11N3O5S3 and a molecular weight of 409.47 g/mol. Its IUPAC name is (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID135950141
Molecular FormulaC15H11N3O5S3
Molecular Weight409.47 g/mol
Exact Mass408.99
IUPAC Name(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)S2)cc1
InChIInChI=1S/C15H11N3O5S3/c1-9-2-5-11(6-3-9)26(22,23)17-15-16-14(19)12(25-15)8-10-4-7-13(24-10)18(20)21/h2-8H,1H3,(H,16,17,19)/b12-8-
InChIKeyOEHLGEISKDUBFK-WQLSENKSSA-N
XLogP2.91
TPSA118.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(NE)-4-methyl-N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 171982869
N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 135408126
(NZ)-4-methyl-N-[4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135659588
(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135700428
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135954523
1-(4-methylphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870635
(NE)-N-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135718425
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
(NE)-N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-methoxybenzenesulfonamide
CID 135771463
N-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 136884250
N-methyl-3-[(5-nitrothiophen-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 56979807
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137166004

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 135950141) is (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)S2)cc1.
What is the InChIKey of (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is OEHLGEISKDUBFK-WQLSENKSSA-N. The full InChI is InChI=1S/C15H11N3O5S3/c1-9-2-5-11(6-3-9)26(22,23)17-15-16-14(19)12(25-15)8-10-4-7-13(24-10)18(20)21/h2-8H,1H3,(H,16,17,19)/b12-8-.
What are the key properties of (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 409.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 135950141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).