N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide

C27H29N3O2S2 — CID 3980869

IUPACN,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S2/c1-3-29(4-2)34(31,32)25-17-15-23(16-18-25)26-21-33-27(28-24-13-9-6-10-14-24)30(26)20-19-22-11-7-5-8-12-22/h5-18,21H,3-4,19-20H2,1-2H3/b28-27-
InChIKeyDZQABOBRNTXZQB-DQSJHHFOSA-N
MW491.68 g/mol
LogP5.72
Rot. Bonds9

About N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide

N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 3980869) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID3980869
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC NameN,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S2/c1-3-29(4-2)34(31,32)25-17-15-23(16-18-25)26-21-33-27(28-24-13-9-6-10-14-24)30(26)20-19-22-11-7-5-8-12-22/h5-18,21H,3-4,19-20H2,1-2H3/b28-27-
InChIKeyDZQABOBRNTXZQB-DQSJHHFOSA-N
XLogP5.72
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.72
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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Related Compounds

N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
CID 90484804
N,N-diethyl-4-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 5245125
N,N-dimethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5229362
N,N-diethyl-3-(2-phenylimino-3-propyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 4701302
4-[2-(4-ethoxyphenyl)imino-3-(2-methoxyethyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18813011
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18812946
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4228657
N-(4-fluorophenyl)-3-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478252
N-(4-methoxyphenyl)-3-(2-phenylethyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812740
4-[2-(4-ethoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 18813069

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide (CID 3980869) is N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is DZQABOBRNTXZQB-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-3-29(4-2)34(31,32)25-17-15-23(16-18-25)26-21-33-27(28-24-13-9-6-10-14-24)30(26)20-19-22-11-7-5-8-12-22/h5-18,21H,3-4,19-20H2,1-2H3/b28-27-.
What are the key properties of N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 491.68 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 3980869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).