4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide

C15H9Cl2N3O4S — CID 40614068

IUPAC4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCOc1cc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc2cc1Cl
InChIInChI=1S/C15H9Cl2N3O4S/c1-24-12-6-13-10(5-9(12)17)18-15(25-13)19-14(21)7-2-3-8(16)11(4-7)20(22)23/h2-6H,1H3,(H,18,19,21)
InChIKeyQGLZYWJLEDURLI-UHFFFAOYSA-N
MW398.23 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide

4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 40614068) has the molecular formula C15H9Cl2N3O4S and a molecular weight of 398.23 g/mol. Its IUPAC name is 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID40614068
Molecular FormulaC15H9Cl2N3O4S
Molecular Weight398.23 g/mol
Exact Mass396.97
IUPAC Name4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCOc1cc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc2cc1Cl
InChIInChI=1S/C15H9Cl2N3O4S/c1-24-12-6-13-10(5-9(12)17)18-15(25-13)19-14(21)7-2-3-8(16)11(4-7)20(22)23/h2-6H,1H3,(H,18,19,21)
InChIKeyQGLZYWJLEDURLI-UHFFFAOYSA-N
XLogP4.77
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 3582023
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 19214358
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 40614059
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 7583038
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 40614068) is 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide is COc1cc2sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc2cc1Cl.
What is the InChIKey of 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is QGLZYWJLEDURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O4S/c1-24-12-6-13-10(5-9(12)17)18-15(25-13)19-14(21)7-2-3-8(16)11(4-7)20(22)23/h2-6H,1H3,(H,18,19,21).
What are the key properties of 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide has a molecular weight of 398.23 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 40614068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).