N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide

C23H17N3O5S — CID 4787357

IUPACN-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(c2ccc(C(C)=O)cc2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O5S/c1-14(27)15-7-10-17(11-8-15)25(23-24-18-5-3-4-6-21(18)32-23)22(28)16-9-12-20(31-2)19(13-16)26(29)30/h3-13H,1-2H3
InChIKeyGYVKEAQLWBXUNP-UHFFFAOYSA-N
MW447.47 g/mol
LogP5.39
Rot. Bonds6

About N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide

N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 4787357) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
PubChem CID4787357
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC NameN-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(c2ccc(C(C)=O)cc2)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O5S/c1-14(27)15-7-10-17(11-8-15)25(23-24-18-5-3-4-6-21(18)32-23)22(28)16-9-12-20(31-2)19(13-16)26(29)30/h3-13H,1-2H3
InChIKeyGYVKEAQLWBXUNP-UHFFFAOYSA-N
XLogP5.39
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
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-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780902
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
2-chloro-N-(3,4-dimethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 11465553
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)acetamide
CID 2573049
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 8696722
S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
CID 22301136
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(4-methoxyphenyl)benzamide
CID 11280885
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide (CID 4787357) is N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)N(c2ccc(C(C)=O)cc2)c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is GYVKEAQLWBXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-14(27)15-7-10-17(11-8-15)25(23-24-18-5-3-4-6-21(18)32-23)22(28)16-9-12-20(31-2)19(13-16)26(29)30/h3-13H,1-2H3.
What are the key properties of N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide?
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 447.47 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 4787357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).