[2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate

C23H19Cl2N5O5S3 — CID 122664023

IUPAC[2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate
SMILES[H]/N=C(\O/C(CNS(N)(=O)=O)=N/[H])C(c1nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19Cl2N5O5S3/c24-16-8-6-13(10-17(16)25)14-7-9-18-19(11-14)36-23(30-18)21(37(31,32)15-4-2-1-3-5-15)22(27)35-20(26)12-29-38(28,33)34/h1-11,21,26-27,29H,12H2,(H2,28,33,34)/b26-20+,27-22-
InChIKeyJFVSCGVVVVQTKO-NDQPBIHBSA-N
MW612.54 g/mol
LogP4.55
Rot. Bonds8

About [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate

[2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate (PubChem CID 122664023) has the molecular formula C23H19Cl2N5O5S3 and a molecular weight of 612.54 g/mol. Its IUPAC name is [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate.

Molecular Properties

Compound Name[2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate
PubChem CID122664023
Molecular FormulaC23H19Cl2N5O5S3
Molecular Weight612.54 g/mol
Exact Mass610.99
IUPAC Name[2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate
SMILES[H]/N=C(\O/C(CNS(N)(=O)=O)=N/[H])C(c1nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2s1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19Cl2N5O5S3/c24-16-8-6-13(10-17(16)25)14-7-9-18-19(11-14)36-23(30-18)21(37(31,32)15-4-2-1-3-5-15)22(27)35-20(26)12-29-38(28,33)34/h1-11,21,26-27,29H,12H2,(H2,28,33,34)/b26-20+,27-22-
InChIKeyJFVSCGVVVVQTKO-NDQPBIHBSA-N
XLogP4.55
TPSA176.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.54
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
CID 122682366
2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90057735
tert-butyl 3-imino-3-[2-methylsulfonyl-2-[6-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzothiazol-2-yl]ethanimidoyl]oxypropanoate
CID 123876216
2-[nitroso-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 123541479
2-[6-(3-chloro-4-propan-2-yloxyphenyl)-1,3-benzothiazol-2-yl]-N-(2-methylsulfonylethyl)propanamide
CID 144557271
2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 157372129
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
CID 122682111
2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
CID 90057736
2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide
CID 122682115
2-[cyclohexylmethylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfamoylamino)methyl]-1,3,4-oxadiazole
CID 90079019
2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
CID 144557165

Frequently Asked Questions

What is the IUPAC name of [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate?
The IUPAC name of [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate (CID 122664023) is [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate.
What is the SMILES notation for [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate?
The canonical SMILES for [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate is [H]/N=C(\O/C(CNS(N)(=O)=O)=N/[H])C(c1nc2ccc(-c3ccc(Cl)c(Cl)c3)cc2s1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate?
The InChIKey is JFVSCGVVVVQTKO-NDQPBIHBSA-N. The full InChI is InChI=1S/C23H19Cl2N5O5S3/c24-16-8-6-13(10-17(16)25)14-7-9-18-19(11-14)36-23(30-18)21(37(31,32)15-4-2-1-3-5-15)22(27)35-20(26)12-29-38(28,33)34/h1-11,21,26-27,29H,12H2,(H2,28,33,34)/b26-20+,27-22-.
What are the key properties of [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate?
[2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate has a molecular weight of 612.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(sulfamoylamino)ethanimidoyl] 2-(benzenesulfonyl)-2-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]ethanimidate is sourced from PubChem (CID 122664023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).