4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide

C22H17Cl2F2N3O3S3 — CID 4222267

IUPAC4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2ccc(OC(F)(F)Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2F2N3O3S3/c23-20-10-9-19(34-20)18-13-33-21(28-15-3-5-16(6-4-15)32-22(24,25)26)29(18)12-11-14-1-7-17(8-2-14)35(27,30)31/h1-10,13H,11-12H2,(H2,27,30,31)/b28-21-
InChIKeySHVYDRVFAALMJC-HFTWOUSFSA-N
MW576.50 g/mol
LogP6.22
Rot. Bonds8

About 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide

4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 4222267) has the molecular formula C22H17Cl2F2N3O3S3 and a molecular weight of 576.50 g/mol. Its IUPAC name is 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
PubChem CID4222267
Molecular FormulaC22H17Cl2F2N3O3S3
Molecular Weight576.50 g/mol
Exact Mass574.98
IUPAC Name4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2ccc(OC(F)(F)Cl)cc2)cc1
InChIInChI=1S/C22H17Cl2F2N3O3S3/c23-20-10-9-19(34-20)18-13-33-21(28-15-3-5-16(6-4-15)32-22(24,25)26)29(18)12-11-14-1-7-17(8-2-14)35(27,30)31/h1-10,13H,11-12H2,(H2,27,30,31)/b28-21-
InChIKeySHVYDRVFAALMJC-HFTWOUSFSA-N
XLogP6.22
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide (CID 4222267) is 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2ccc(OC(F)(F)Cl)cc2)cc1.
What is the InChIKey of 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is SHVYDRVFAALMJC-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3O3S3/c23-20-10-9-19(34-20)18-13-33-21(28-15-3-5-16(6-4-15)32-22(24,25)26)29(18)12-11-14-1-7-17(8-2-14)35(27,30)31/h1-10,13H,11-12H2,(H2,27,30,31)/b28-21-.
What are the key properties of 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide?
4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 576.50 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-(5-chlorothiophen-2-yl)-1,3-thiazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 4222267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).