N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide

C17H14N2O3S2 — CID 135408126

IUPACN-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2NC(=O)C(=Cc3ccccc3)S2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)
InChIKeyMQJNUABGJUASJP-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.94
Rot. Bonds3

About N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide

N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 135408126) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID135408126
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC NameN-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=C2NC(=O)C(=Cc3ccccc3)S2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)
InChIKeyMQJNUABGJUASJP-UHFFFAOYSA-N
XLogP2.94
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(NE)-4-methyl-N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 171982869
N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135440758
(NZ)-N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135521408
(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135950141
(NE)-N-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135718425
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135447187
N-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 136884250
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide (CID 135408126) is N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=C2NC(=O)C(=Cc3ccccc3)S2)cc1.
What is the InChIKey of N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is MQJNUABGJUASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-12-7-9-14(10-8-12)24(21,22)19-17-18-16(20)15(23-17)11-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20).
What are the key properties of N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide?
N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 358.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 135408126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).