N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide

C19H18N4O5S — CID 4049037

IUPACN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H18N4O5S/c1-12(24)20-14-5-8-16-17(11-14)29-19(22(16)9-10-28-2)21-18(25)13-3-6-15(7-4-13)23(26)27/h3-8,11H,9-10H2,1-2H3,(H,20,24)/b21-19-
InChIKeyJLJSMUMUKRBQBK-VZCXRCSSSA-N
MW414.44 g/mol
LogP2.96
Rot. Bonds6

About N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 4049037) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
PubChem CID4049037
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H18N4O5S/c1-12(24)20-14-5-8-16-17(11-14)29-19(22(16)9-10-28-2)21-18(25)13-3-6-15(7-4-13)23(26)27/h3-8,11H,9-10H2,1-2H3,(H,20,24)/b21-19-
InChIKeyJLJSMUMUKRBQBK-VZCXRCSSSA-N
XLogP2.96
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (CID 4049037) is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is COCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is JLJSMUMUKRBQBK-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-12(24)20-14-5-8-16-17(11-14)29-19(22(16)9-10-28-2)21-18(25)13-3-6-15(7-4-13)23(26)27/h3-8,11H,9-10H2,1-2H3,(H,20,24)/b21-19-.
What are the key properties of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 414.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 4049037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).