N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide

C18H17N3O3S2 — CID 16850936

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
SMILESCCSc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CC)cc1
InChIInChI=1S/C18H17N3O3S2/c1-3-20-15-11-13(21(23)24)7-10-16(15)26-18(20)19-17(22)12-5-8-14(9-6-12)25-4-2/h5-11H,3-4H2,1-2H3/b19-18-
InChIKeyYYMYVFOLGGLVHP-HNENSFHCSA-N
MW387.49 g/mol
LogP4.48
Rot. Bonds5

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide (PubChem CID 16850936) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
PubChem CID16850936
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
SMILESCCSc1ccc(C(=O)/N=c2\sc3ccc([N+](=O)[O-])cc3n2CC)cc1
InChIInChI=1S/C18H17N3O3S2/c1-3-20-15-11-13(21(23)24)7-10-16(15)26-18(20)19-17(22)12-5-8-14(9-6-12)25-4-2/h5-11H,3-4H2,1-2H3/b19-18-
InChIKeyYYMYVFOLGGLVHP-HNENSFHCSA-N
XLogP4.48
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-ethylsulfanylbenzamide
CID 16851308
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
CID 16850918
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 16850829
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 16850912
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide (CID 16850936) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide is CCSc1ccc(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-ethylsulfanylbenzamide?
The InChIKey is YYMYVFOLGGLVHP-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-3-20-15-11-13(21(23)24)7-10-16(15)26-18(20)19-17(22)12-5-8-14(9-6-12)25-4-2/h5-11H,3-4H2,1-2H3/b19-18-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide has a molecular weight of 387.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide is sourced from PubChem (CID 16850936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).