N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

C24H22N4O5S2 — CID 16850912

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CC)cc1
InChIInChI=1S/C24H22N4O5S2/c1-3-26-21-16-19(28(30)31)12-15-22(21)34-24(26)25-23(29)17-10-13-20(14-11-17)35(32,33)27(4-2)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3/b25-24-
InChIKeyUFDSYJZSKMBQPT-IZHYLOQSSA-N
MW510.60 g/mol
LogP4.59
Rot. Bonds7

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 16850912) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
PubChem CID16850912
Molecular FormulaC24H22N4O5S2
Molecular Weight510.60 g/mol
Exact Mass510.10
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CC)cc1
InChIInChI=1S/C24H22N4O5S2/c1-3-26-21-16-19(28(30)31)12-15-22(21)34-24(26)25-23(29)17-10-13-20(14-11-17)35(32,33)27(4-2)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3/b25-24-
InChIKeyUFDSYJZSKMBQPT-IZHYLOQSSA-N
XLogP4.59
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(phenyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851101
4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851980
4-[benzyl(ethyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851994
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851697
4-[ethyl(phenyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43979217
4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852062
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 16850829

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 16850912) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CC)cc1.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
The InChIKey is UFDSYJZSKMBQPT-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-3-26-21-16-19(28(30)31)12-15-22(21)34-24(26)25-23(29)17-10-13-20(14-11-17)35(32,33)27(4-2)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3/b25-24-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 16850912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).