4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C23H29N3O3S2 — CID 18812706

IUPAC4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCCCn1c(-c2ccc(S(=O)(=O)N(C)C)cc2)cs/c1=N\c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O3S2/c1-5-6-7-16-26-22(18-8-14-21(15-9-18)31(27,28)25(2)3)17-30-23(26)24-19-10-12-20(29-4)13-11-19/h8-15,17H,5-7,16H2,1-4H3/b24-23-
InChIKeyDLPIKNVYQSZTJN-VHXPQNKSSA-N
MW459.64 g/mol
LogP4.90
Rot. Bonds9

About 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 18812706) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID18812706
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCCCn1c(-c2ccc(S(=O)(=O)N(C)C)cc2)cs/c1=N\c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O3S2/c1-5-6-7-16-26-22(18-8-14-21(15-9-18)31(27,28)25(2)3)17-30-23(26)24-19-10-12-20(29-4)13-11-19/h8-15,17H,5-7,16H2,1-4H3/b24-23-
InChIKeyDLPIKNVYQSZTJN-VHXPQNKSSA-N
XLogP4.90
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.90
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-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 18812706) is 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CCCCCn1c(-c2ccc(S(=O)(=O)N(C)C)cc2)cs/c1=N\c1ccc(OC)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DLPIKNVYQSZTJN-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-5-6-7-16-26-22(18-8-14-21(15-9-18)31(27,28)25(2)3)17-30-23(26)24-19-10-12-20(29-4)13-11-19/h8-15,17H,5-7,16H2,1-4H3/b24-23-.
What are the key properties of 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 459.64 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)imino-3-pentyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 18812706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).