N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

C12H13N3O3S — CID 7540732

IUPACN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(C)=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O3S/c1-3-6-14-10-5-4-9(15(17)18)7-11(10)19-12(14)13-8(2)16/h4-5,7H,3,6H2,1-2H3/b13-12-
InChIKeyHVALVKQRBYFYBI-SEYXRHQNSA-N
MW279.32 g/mol
LogP2.47
Rot. Bonds3

About N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 7540732) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID7540732
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(C)=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O3S/c1-3-6-14-10-5-4-9(15(17)18)7-11(10)19-12(14)13-8(2)16/h4-5,7H,3,6H2,1-2H3/b13-12-
InChIKeyHVALVKQRBYFYBI-SEYXRHQNSA-N
XLogP2.47
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43985003
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 5203687
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540796
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 43983991
N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540608
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (CID 7540732) is N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is CCCn1/c(=N/C(C)=O)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is HVALVKQRBYFYBI-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-6-14-10-5-4-9(15(17)18)7-11(10)19-12(14)13-8(2)16/h4-5,7H,3,6H2,1-2H3/b13-12-.
What are the key properties of N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 279.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 7540732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).