3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide

C17H14N2O3S2 — CID 118719675

IUPAC3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide
SMILESCc1ccc(C2=NC(=O)/C(=C/c3cccc(S(N)(=O)=O)c3)S2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-11-5-7-13(8-6-11)17-19-16(20)15(23-17)10-12-3-2-4-14(9-12)24(18,21)22/h2-10H,1H3,(H2,18,21,22)/b15-10-
InChIKeyKMHMLDFWOJBOPC-GDNBJRDFSA-N
MW358.44 g/mol
LogP2.70
Rot. Bonds3

About 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide

3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide (PubChem CID 118719675) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide
PubChem CID118719675
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide
SMILESCc1ccc(C2=NC(=O)/C(=C/c3cccc(S(N)(=O)=O)c3)S2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-11-5-7-13(8-6-11)17-19-16(20)15(23-17)10-12-3-2-4-14(9-12)24(18,21)22/h2-10H,1H3,(H2,18,21,22)/b15-10-
InChIKeyKMHMLDFWOJBOPC-GDNBJRDFSA-N
XLogP2.70
TPSA89.59 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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide?
The IUPAC name of 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide (CID 118719675) is 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide?
The canonical SMILES for 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide is Cc1ccc(C2=NC(=O)/C(=C/c3cccc(S(N)(=O)=O)c3)S2)cc1.
What is the InChIKey of 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide?
The InChIKey is KMHMLDFWOJBOPC-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-11-5-7-13(8-6-11)17-19-16(20)15(23-17)10-12-3-2-4-14(9-12)24(18,21)22/h2-10H,1H3,(H2,18,21,22)/b15-10-.
What are the key properties of 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide?
3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide has a molecular weight of 358.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 118719675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).