N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide

C19H18N4O4S — CID 39761652

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C19H18N4O4S/c24-18(11-13-3-1-2-4-16(13)23(25)26)20-14-5-6-15-17(12-14)28-19(21-15)22-7-9-27-10-8-22/h1-6,12H,7-11H2,(H,20,24)
InChIKeyWTSHIHBVBXJLJS-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.22
Rot. Bonds5

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide (PubChem CID 39761652) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
PubChem CID39761652
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C19H18N4O4S/c24-18(11-13-3-1-2-4-16(13)23(25)26)20-14-5-6-15-17(12-14)28-19(21-15)22-7-9-27-10-8-22/h1-6,12H,7-11H2,(H,20,24)
InChIKeyWTSHIHBVBXJLJS-UHFFFAOYSA-N
XLogP3.22
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.22
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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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
CID 16622823
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364240
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
2-(3-fluoro-4-methoxyphenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
CID 17470104
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 39770439
3-[(4-fluorophenyl)sulfonylamino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 24637733
4-(2-fluorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 55939739
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide (CID 39761652) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide?
The InChIKey is WTSHIHBVBXJLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c24-18(11-13-3-1-2-4-16(13)23(25)26)20-14-5-6-15-17(12-14)28-19(21-15)22-7-9-27-10-8-22/h1-6,12H,7-11H2,(H,20,24).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 39761652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).