N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide

C20H21N3O6S — CID 18572806

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H21N3O6S/c1-4-29-9-8-22-15-11-16(27-2)17(28-3)12-18(15)30-20(22)21-19(24)13-6-5-7-14(10-13)23(25)26/h5-7,10-12H,4,8-9H2,1-3H3/b21-20-
InChIKeyBSTMFWCFXAUOKX-MRCUWXFGSA-N
MW431.47 g/mol
LogP3.41
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide (PubChem CID 18572806) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
PubChem CID18572806
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C20H21N3O6S/c1-4-29-9-8-22-15-11-16(27-2)17(28-3)12-18(15)30-20(22)21-19(24)13-6-5-7-14(10-13)23(25)26/h5-7,10-12H,4,8-9H2,1-3H3/b21-20-
InChIKeyBSTMFWCFXAUOKX-MRCUWXFGSA-N
XLogP3.41
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 4056683
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 8613037
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40952062
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 16851267

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide (CID 18572806) is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide is CCOCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
The InChIKey is BSTMFWCFXAUOKX-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-4-29-9-8-22-15-11-16(27-2)17(28-3)12-18(15)30-20(22)21-19(24)13-6-5-7-14(10-13)23(25)26/h5-7,10-12H,4,8-9H2,1-3H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide?
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide has a molecular weight of 431.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide is sourced from PubChem (CID 18572806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).