N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide

C19H18N4O7S — CID 5068202

IUPACN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(OC)ccc21
InChIInChI=1S/C19H18N4O7S/c1-3-30-7-6-21-16-5-4-15(29-2)11-17(16)31-19(21)20-18(24)12-8-13(22(25)26)10-14(9-12)23(27)28/h4-5,8-11H,3,6-7H2,1-2H3/b20-19-
InChIKeyMCVHGBVISWORFO-VXPUYCOJSA-N
MW446.44 g/mol
LogP3.31
Rot. Bonds8

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

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide (PubChem CID 5068202) has the molecular formula C19H18N4O7S and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
PubChem CID5068202
Molecular FormulaC19H18N4O7S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC NameN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(OC)ccc21
InChIInChI=1S/C19H18N4O7S/c1-3-30-7-6-21-16-5-4-15(29-2)11-17(16)31-19(21)20-18(24)12-8-13(22(25)26)10-14(9-12)23(27)28/h4-5,8-11H,3,6-7H2,1-2H3/b20-19-
InChIKeyMCVHGBVISWORFO-VXPUYCOJSA-N
XLogP3.31
TPSA139.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
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-(4-nitrophenyl)prop-2-enamide
CID 5081585
3,4,5-triethoxy-N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3328480
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
(E)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 40903133
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]quinoxaline-6-carboxamide
CID 43938276
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
(Z)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40903143

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide (CID 5068202) is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide is CCOCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(OC)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
The InChIKey is MCVHGBVISWORFO-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N4O7S/c1-3-30-7-6-21-16-5-4-15(29-2)11-17(16)31-19(21)20-18(24)12-8-13(22(25)26)10-14(9-12)23(27)28/h4-5,8-11H,3,6-7H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide?
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide has a molecular weight of 446.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide is sourced from PubChem (CID 5068202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).