N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

C20H20N4O5S — CID 3878885

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
InChIInChI=1S/C20H20N4O5S/c1-2-29-14-4-5-16-18(12-14)30-20(21-16)22-19(25)15-11-13(24(26)27)3-6-17(15)23-7-9-28-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,21,22,25)
InChIKeyGRAYZGBSHBDAFN-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.69
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 3878885) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID3878885
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
InChIInChI=1S/C20H20N4O5S/c1-2-29-14-4-5-16-18(12-14)30-20(21-16)22-19(25)15-11-13(24(26)27)3-6-17(15)23-7-9-28-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,21,22,25)
InChIKeyGRAYZGBSHBDAFN-UHFFFAOYSA-N
XLogP3.69
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.69
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'}

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 679224
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(2-aminophenyl)-4-((6-(2-morpholinoethoxy)benzo[d]thiazol-2-ylamino)methyl)benzamide
CID 10436141
N-(1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide
CID 46831306
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-methoxyanilino)nicotinamide
CID 57394067
N-(6-methoxybenzo[d]thiazol-2-yl)-4-(piperidine-1-carbonyl)benzamide
CID 117941178
4-methoxy-N-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]benzamide
CID 137659452
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405955
Quinolone-based HDAC inhibitor 4p
CID 131953874
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[3-(2-furanylmethyl)-4-oxo-2-quinazolinyl]thio]acetamide
CID 647591

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (CID 3878885) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is CCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is GRAYZGBSHBDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-2-29-14-4-5-16-18(12-14)30-20(21-16)22-19(25)15-11-13(24(26)27)3-6-17(15)23-7-9-28-10-8-23/h3-6,11-12H,2,7-10H2,1H3,(H,21,22,25).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 428.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 3878885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).