N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C17H13BrN4O5S — CID 43984817

IUPACN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(Br)ccc21
InChIInChI=1S/C17H13BrN4O5S/c1-2-5-20-14-4-3-11(18)8-15(14)28-17(20)19-16(23)10-6-12(21(24)25)9-13(7-10)22(26)27/h3-4,6-9H,2,5H2,1H3/b19-17-
InChIKeyWUKXGMQYYVRJFB-ZPHPHTNESA-N
MW465.29 g/mol
LogP4.43
Rot. Bonds5

About N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 43984817) has the molecular formula C17H13BrN4O5S and a molecular weight of 465.29 g/mol. Its IUPAC name is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID43984817
Molecular FormulaC17H13BrN4O5S
Molecular Weight465.29 g/mol
Exact Mass463.98
IUPAC NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(Br)ccc21
InChIInChI=1S/C17H13BrN4O5S/c1-2-5-20-14-4-3-11(18)8-15(14)28-17(20)19-16(23)10-6-12(21(24)25)9-13(7-10)22(26)27/h3-4,6-9H,2,5H2,1H3/b19-17-
InChIKeyWUKXGMQYYVRJFB-ZPHPHTNESA-N
XLogP4.43
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.43
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-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-chloro-5-nitrobenzamide
CID 4124535
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 8612685
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 43984817) is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is CCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is WUKXGMQYYVRJFB-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H13BrN4O5S/c1-2-5-20-14-4-3-11(18)8-15(14)28-17(20)19-16(23)10-6-12(21(24)25)9-13(7-10)22(26)27/h3-4,6-9H,2,5H2,1H3/b19-17-.
What are the key properties of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 465.29 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 43984817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).