N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide

C23H24N4O5S — CID 43943439

IUPACN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H24N4O5S/c1-3-9-26-19-8-6-17(32-4-2)15-21(19)33-23(26)24-22(28)16-5-7-18(20(14-16)27(29)30)25-10-12-31-13-11-25/h3,5-8,14-15H,1,4,9-13H2,2H3/b24-23-
InChIKeyROLPABKHAYFXRJ-VHXPQNKSSA-N
MW468.54 g/mol
LogP3.77
Rot. Bonds7

About N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43943439) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID43943439
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H24N4O5S/c1-3-9-26-19-8-6-17(32-4-2)15-21(19)33-23(26)24-22(28)16-5-7-18(20(14-16)27(29)30)25-10-12-31-13-11-25/h3,5-8,14-15H,1,4,9-13H2,2H3/b24-23-
InChIKeyROLPABKHAYFXRJ-VHXPQNKSSA-N
XLogP3.77
TPSA99.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 43945835
3-nitro-4-piperidin-1-yl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943575
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4,5-dimethoxy-2-nitrobenzamide
CID 43942954
5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 5091416
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
3,4-diethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943079
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43945246
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 5049714
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 7523800

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide (CID 43943439) is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide is C=CCn1/c(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is ROLPABKHAYFXRJ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-3-9-26-19-8-6-17(32-4-2)15-21(19)33-23(26)24-22(28)16-5-7-18(20(14-16)27(29)30)25-10-12-31-13-11-25/h3,5-8,14-15H,1,4,9-13H2,2H3/b24-23-.
What are the key properties of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 468.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43943439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).