4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide

C23H22ClN3O3S3 — CID 3512887

IUPAC4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(Cl)s3)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H22ClN3O3S3/c1-2-30-18-7-5-17(6-8-18)26-23-27(20(15-31-23)21-11-12-22(24)32-21)14-13-16-3-9-19(10-4-16)33(25,28)29/h3-12,15H,2,13-14H2,1H3,(H2,25,28,29)/b26-23-
InChIKeyYZDHYDMVNZSWRR-RWEWTDSWSA-N
MW520.10 g/mol
LogP5.45
Rot. Bonds8

About 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide

4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 3512887) has the molecular formula C23H22ClN3O3S3 and a molecular weight of 520.10 g/mol. Its IUPAC name is 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
PubChem CID3512887
Molecular FormulaC23H22ClN3O3S3
Molecular Weight520.10 g/mol
Exact Mass519.05
IUPAC Name4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
SMILESCCOc1ccc(/N=c2\scc(-c3ccc(Cl)s3)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H22ClN3O3S3/c1-2-30-18-7-5-17(6-8-18)26-23-27(20(15-31-23)21-11-12-22(24)32-21)14-13-16-3-9-19(10-4-16)33(25,28)29/h3-12,15H,2,13-14H2,1H3,(H2,25,28,29)/b26-23-
InChIKeyYZDHYDMVNZSWRR-RWEWTDSWSA-N
XLogP5.45
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide (CID 3512887) is 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide is CCOc1ccc(/N=c2\scc(-c3ccc(Cl)s3)n2CCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is YZDHYDMVNZSWRR-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H22ClN3O3S3/c1-2-30-18-7-5-17(6-8-18)26-23-27(20(15-31-23)21-11-12-22(24)32-21)14-13-16-3-9-19(10-4-16)33(25,28)29/h3-12,15H,2,13-14H2,1H3,(H2,25,28,29)/b26-23-.
What are the key properties of 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 520.10 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-chlorothiophen-2-yl)-2-(4-ethoxyphenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 3512887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).