2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

C24H20N4O5S — CID 4832935

IUPAC2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C24H20N4O5S/c29-23(19-14-16(28(30)31)6-9-21(19)27-10-12-32-13-11-27)26-24-25-20-8-7-18(15-22(20)34-24)33-17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,25,26,29)
InChIKeyHQPQJXCJJPBFFY-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.09
Rot. Bonds6

About 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide

2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4832935) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID4832935
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C24H20N4O5S/c29-23(19-14-16(28(30)31)6-9-21(19)27-10-12-32-13-11-27)26-24-25-20-8-7-18(15-22(20)34-24)33-17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,25,26,29)
InChIKeyHQPQJXCJJPBFFY-UHFFFAOYSA-N
XLogP5.09
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide (CID 4832935) is 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is HQPQJXCJJPBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c29-23(19-14-16(28(30)31)6-9-21(19)27-10-12-32-13-11-27)26-24-25-20-8-7-18(15-22(20)34-24)33-17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,25,26,29).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide?
2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 476.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4832935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).