4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C27H29N3O4S2 — CID 5229584

IUPAC4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(CCn2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cs/c2=N\c2ccccc2)cc1OC
InChIInChI=1S/C27H29N3O4S2/c1-29(2)36(31,32)23-13-11-21(12-14-23)24-19-35-27(28-22-8-6-5-7-9-22)30(24)17-16-20-10-15-25(33-3)26(18-20)34-4/h5-15,18-19H,16-17H2,1-4H3/b28-27-
InChIKeyCNPLBQLVVGMYCV-DQSJHHFOSA-N
MW523.68 g/mol
LogP4.96
Rot. Bonds9

About 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 5229584) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID5229584
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(CCn2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cs/c2=N\c2ccccc2)cc1OC
InChIInChI=1S/C27H29N3O4S2/c1-29(2)36(31,32)23-13-11-21(12-14-23)24-19-35-27(28-22-8-6-5-7-9-22)30(24)17-16-20-10-15-25(33-3)26(18-20)34-4/h5-15,18-19H,16-17H2,1-4H3/b28-27-
InChIKeyCNPLBQLVVGMYCV-DQSJHHFOSA-N
XLogP4.96
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 5229584) is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc(CCn2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cs/c2=N\c2ccccc2)cc1OC.
What is the InChIKey of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CNPLBQLVVGMYCV-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-29(2)36(31,32)23-13-11-21(12-14-23)24-19-35-27(28-22-8-6-5-7-9-22)30(24)17-16-20-10-15-25(33-3)26(18-20)34-4/h5-15,18-19H,16-17H2,1-4H3/b28-27-.
What are the key properties of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 523.68 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 5229584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).