[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate

C28H25BrN2O4S2 — CID 5201414

IUPAC[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2csc(=NS(=O)(=O)c3ccc(Br)cc3)n2C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H25BrN2O4S2/c29-22-13-17-25(18-14-22)37(33,34)30-28-31(23-9-5-2-6-10-23)26(19-36-28)20-11-15-24(16-12-20)35-27(32)21-7-3-1-4-8-21/h1,3-4,7-8,11-19,23H,2,5-6,9-10H2
InChIKeyBYCSFQVHSKZQHC-UHFFFAOYSA-N
MW597.56 g/mol
LogP6.99
Rot. Bonds6

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

[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate (PubChem CID 5201414) has the molecular formula C28H25BrN2O4S2 and a molecular weight of 597.56 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
PubChem CID5201414
Molecular FormulaC28H25BrN2O4S2
Molecular Weight597.56 g/mol
Exact Mass596.04
IUPAC Name[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1ccc(-c2csc(=NS(=O)(=O)c3ccc(Br)cc3)n2C2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C28H25BrN2O4S2/c29-22-13-17-25(18-14-22)37(33,34)30-28-31(23-9-5-2-6-10-23)26(19-36-28)20-11-15-24(16-12-20)35-27(32)21-7-3-1-4-8-21/h1,3-4,7-8,11-19,23H,2,5-6,9-10H2
InChIKeyBYCSFQVHSKZQHC-UHFFFAOYSA-N
XLogP6.99
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate?
The IUPAC name of [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate (CID 5201414) is [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate.
What is the SMILES notation for [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate?
The canonical SMILES for [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate is O=C(Oc1ccc(-c2csc(=NS(=O)(=O)c3ccc(Br)cc3)n2C2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate?
The InChIKey is BYCSFQVHSKZQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4S2/c29-22-13-17-25(18-14-22)37(33,34)30-28-31(23-9-5-2-6-10-23)26(19-36-28)20-11-15-24(16-12-20)35-27(32)21-7-3-1-4-8-21/h1,3-4,7-8,11-19,23H,2,5-6,9-10H2.
What are the key properties of [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate?
[4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate has a molecular weight of 597.56 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenyl)sulfonylimino-3-cyclohexyl-1,3-thiazol-4-yl]phenyl] benzoate is sourced from PubChem (CID 5201414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).