N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide

C17H12N4O4S — CID 16850986

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2nc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12N4O4S/c1-2-20-12-9-10(21(23)24)7-8-14(12)26-17(20)19-15(22)16-18-11-5-3-4-6-13(11)25-16/h3-9H,2H2,1H3/b19-17-
InChIKeyVVHKOODXFISGTN-ZPHPHTNESA-N
MW368.37 g/mol
LogP3.51
Rot. Bonds3

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide (PubChem CID 16850986) has the molecular formula C17H12N4O4S and a molecular weight of 368.37 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide
PubChem CID16850986
Molecular FormulaC17H12N4O4S
Molecular Weight368.37 g/mol
Exact Mass368.06
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide
SMILESCCn1/c(=N/C(=O)c2nc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12N4O4S/c1-2-20-12-9-10(21(23)24)7-8-14(12)26-17(20)19-15(22)16-18-11-5-3-4-6-13(11)25-16/h3-9H,2H2,1H3/b19-17-
InChIKeyVVHKOODXFISGTN-ZPHPHTNESA-N
XLogP3.51
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.51
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

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 16850829
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 16851337
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 16851867
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851586
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 16850912
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 73337884
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide (CID 16850986) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide is CCn1/c(=N/C(=O)c2nc3ccccc3o2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide?
The InChIKey is VVHKOODXFISGTN-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H12N4O4S/c1-2-20-12-9-10(21(23)24)7-8-14(12)26-17(20)19-15(22)16-18-11-5-3-4-6-13(11)25-16/h3-9H,2H2,1H3/b19-17-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 3.51, 3 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)-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 16850986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).