N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide

C26H27N3O2S2 — CID 18813258

IUPACN,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCc1ccc(Cn2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cs/c2=N\c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27N3O2S2/c1-19-5-9-21(10-6-19)17-29-25(18-32-26(29)27-23-13-7-20(2)8-14-23)22-11-15-24(16-12-22)33(30,31)28(3)4/h5-16,18H,17H2,1-4H3/b27-26-
InChIKeyVLSISLWSZBVNGK-RQZHXJHFSA-N
MW477.66 g/mol
LogP5.36
Rot. Bonds6

About N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide

N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 18813258) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID18813258
Molecular FormulaC26H27N3O2S2
Molecular Weight477.66 g/mol
Exact Mass477.15
IUPAC NameN,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCc1ccc(Cn2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cs/c2=N\c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27N3O2S2/c1-19-5-9-21(10-6-19)17-29-25(18-32-26(29)27-23-13-7-20(2)8-14-23)22-11-15-24(16-12-22)33(30,31)28(3)4/h5-16,18H,17H2,1-4H3/b27-26-
InChIKeyVLSISLWSZBVNGK-RQZHXJHFSA-N
XLogP5.36
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide (CID 18813258) is N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide is Cc1ccc(Cn2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cs/c2=N\c2ccc(C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is VLSISLWSZBVNGK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-19-5-9-21(10-6-19)17-29-25(18-32-26(29)27-23-13-7-20(2)8-14-23)22-11-15-24(16-12-22)33(30,31)28(3)4/h5-16,18H,17H2,1-4H3/b27-26-.
What are the key properties of N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 477.66 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 18813258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).