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

C21H16Cl3N3O2S3 — CID 3675138

IUPAC4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H16Cl3N3O2S3/c22-14-3-6-16(23)17(11-14)26-21-27(18(12-30-21)19-7-8-20(24)31-19)10-9-13-1-4-15(5-2-13)32(25,28)29/h1-8,11-12H,9-10H2,(H2,25,28,29)/b26-21-
InChIKeyRDOLFZLAIGFOTR-QLYXXIJNSA-N
MW544.94 g/mol
LogP6.36
Rot. Bonds6

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

4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 3675138) has the molecular formula C21H16Cl3N3O2S3 and a molecular weight of 544.94 g/mol. Its IUPAC name is 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
PubChem CID3675138
Molecular FormulaC21H16Cl3N3O2S3
Molecular Weight544.94 g/mol
Exact Mass542.95
IUPAC Name4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H16Cl3N3O2S3/c22-14-3-6-16(23)17(11-14)26-21-27(18(12-30-21)19-7-8-20(24)31-19)10-9-13-1-4-15(5-2-13)32(25,28)29/h1-8,11-12H,9-10H2,(H2,25,28,29)/b26-21-
InChIKeyRDOLFZLAIGFOTR-QLYXXIJNSA-N
XLogP6.36
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide (CID 3675138) is 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is RDOLFZLAIGFOTR-QLYXXIJNSA-N. The full InChI is InChI=1S/C21H16Cl3N3O2S3/c22-14-3-6-16(23)17(11-14)26-21-27(18(12-30-21)19-7-8-20(24)31-19)10-9-13-1-4-15(5-2-13)32(25,28)29/h1-8,11-12H,9-10H2,(H2,25,28,29)/b26-21-.
What are the key properties of 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 544.94 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-chlorothiophen-2-yl)-2-(2,5-dichlorophenyl)imino-1,3-thiazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 3675138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).