[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate

C26H17ClN2O4S3 — CID 4204166

IUPAC[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2csc(=NS(=O)(=O)c3ccc(Cl)s3)n2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H17ClN2O4S3/c27-23-15-16-24(35-23)36(31,32)28-26-29(20-9-5-2-6-10-20)22(17-34-26)18-11-13-21(14-12-18)33-25(30)19-7-3-1-4-8-19/h1-17H
InChIKeyAZGAYJUJKHVNNV-UHFFFAOYSA-N
MW553.09 g/mol
LogP6.43
Rot. Bonds6

About [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate

[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate (PubChem CID 4204166) has the molecular formula C26H17ClN2O4S3 and a molecular weight of 553.09 g/mol. Its IUPAC name is [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate
PubChem CID4204166
Molecular FormulaC26H17ClN2O4S3
Molecular Weight553.09 g/mol
Exact Mass552.00
IUPAC Name[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2csc(=NS(=O)(=O)c3ccc(Cl)s3)n2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H17ClN2O4S3/c27-23-15-16-24(35-23)36(31,32)28-26-29(20-9-5-2-6-10-20)22(17-34-26)18-11-13-21(14-12-18)33-25(30)19-7-3-1-4-8-19/h1-17H
InChIKeyAZGAYJUJKHVNNV-UHFFFAOYSA-N
XLogP6.43
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.09
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(NE)-5-chloro-N-(3,4-diphenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 6177119
5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 5095333
[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
CID 5201414
[4-[(2E)-2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
CID 6299482
N-[3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide;hydrobromide
CID 44789503
N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]benzamide
CID 6245045
phenyl benzoate;sulfuryl dichloride
CID 162241119
(NE)-4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]-N-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 56602058
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
phenyl 5-chlorothiophene-2-carboxylate
CID 84819861
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate?
The IUPAC name of [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate (CID 4204166) is [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate is O=C(Oc1ccc(-c2csc(=NS(=O)(=O)c3ccc(Cl)s3)n2-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate?
The InChIKey is AZGAYJUJKHVNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O4S3/c27-23-15-16-24(35-23)36(31,32)28-26-29(20-9-5-2-6-10-20)22(17-34-26)18-11-13-21(14-12-18)33-25(30)19-7-3-1-4-8-19/h1-17H.
What are the key properties of [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate?
[4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate has a molecular weight of 553.09 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-phenyl-1,3-thiazol-4-yl]phenyl] benzoate is sourced from PubChem (CID 4204166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).