4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole

C20H22N3O4S3- — CID 134426511

IUPAC4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole
SMILESCCc1nc([C@H](Cc2ccc(NS(=O)[O-])cc2)NS(=O)(=O)Cc2ccccc2)cs1
InChIInChI=1S/C20H23N3O4S3/c1-2-20-21-19(13-28-20)18(12-15-8-10-17(11-9-15)22-29(24)25)23-30(26,27)14-16-6-4-3-5-7-16/h3-11,13,18,22-23H,2,12,14H2,1H3,(H,24,25)/p-1/t18-/m0/s1
InChIKeyWNPYRRUKEABIAV-SFHVURJKSA-M
MW464.61 g/mol
LogP3.31
Rot. Bonds10

About 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole

4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole (PubChem CID 134426511) has the molecular formula C20H22N3O4S3- and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole
PubChem CID134426511
Molecular FormulaC20H22N3O4S3-
Molecular Weight464.61 g/mol
Exact Mass464.08
IUPAC Name4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole
SMILESCCc1nc([C@H](Cc2ccc(NS(=O)[O-])cc2)NS(=O)(=O)Cc2ccccc2)cs1
InChIInChI=1S/C20H23N3O4S3/c1-2-20-21-19(13-28-20)18(12-15-8-10-17(11-9-15)22-29(24)25)23-30(26,27)14-16-6-4-3-5-7-16/h3-11,13,18,22-23H,2,12,14H2,1H3,(H,24,25)/p-1/t18-/m0/s1
InChIKeyWNPYRRUKEABIAV-SFHVURJKSA-M
XLogP3.31
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole?
The IUPAC name of 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole (CID 134426511) is 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole.
What is the SMILES notation for 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole?
The canonical SMILES for 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole is CCc1nc([C@H](Cc2ccc(NS(=O)[O-])cc2)NS(=O)(=O)Cc2ccccc2)cs1.
What is the InChIKey of 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole?
The InChIKey is WNPYRRUKEABIAV-SFHVURJKSA-M. The full InChI is InChI=1S/C20H23N3O4S3/c1-2-20-21-19(13-28-20)18(12-15-8-10-17(11-9-15)22-29(24)25)23-30(26,27)14-16-6-4-3-5-7-16/h3-11,13,18,22-23H,2,12,14H2,1H3,(H,24,25)/p-1/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole?
4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole has a molecular weight of 464.61 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(benzylsulfonylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-2-ethyl-1,3-thiazole is sourced from PubChem (CID 134426511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).