4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

C27H37N3O3S2 — CID 18812946

IUPAC4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OCC)cc1
InChIInChI=1S/C27H37N3O3S2/c1-5-9-10-11-20-30-26(21-34-27(30)28-23-14-16-24(17-15-23)33-8-4)22-12-18-25(19-13-22)35(31,32)29(6-2)7-3/h12-19,21H,5-11,20H2,1-4H3/b28-27-
InChIKeyQPEQLRBDXNFDPF-DQSJHHFOSA-N
MW515.75 g/mol
LogP6.46
Rot. Bonds13

About 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide

4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 18812946) has the molecular formula C27H37N3O3S2 and a molecular weight of 515.75 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
PubChem CID18812946
Molecular FormulaC27H37N3O3S2
Molecular Weight515.75 g/mol
Exact Mass515.23
IUPAC Name4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
SMILESCCCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OCC)cc1
InChIInChI=1S/C27H37N3O3S2/c1-5-9-10-11-20-30-26(21-34-27(30)28-23-14-16-24(17-15-23)33-8-4)22-12-18-25(19-13-22)35(31,32)29(6-2)7-3/h12-19,21H,5-11,20H2,1-4H3/b28-27-
InChIKeyQPEQLRBDXNFDPF-DQSJHHFOSA-N
XLogP6.46
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide (CID 18812946) is 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is CCCCCCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(OCC)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is QPEQLRBDXNFDPF-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H37N3O3S2/c1-5-9-10-11-20-30-26(21-34-27(30)28-23-14-16-24(17-15-23)33-8-4)22-12-18-25(19-13-22)35(31,32)29(6-2)7-3/h12-19,21H,5-11,20H2,1-4H3/b28-27-.
What are the key properties of 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide?
4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 515.75 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)imino-3-hexyl-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 18812946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).