4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C19H20N4O3S — CID 8612961

IUPAC4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H20N4O3S/c1-4-11-22-16-10-9-15(23(25)26)12-17(16)27-19(22)20-18(24)13-5-7-14(8-6-13)21(2)3/h5-10,12H,4,11H2,1-3H3/b20-19-
InChIKeyDZLOWXAVEKAQMY-VXPUYCOJSA-N
MW384.46 g/mol
LogP3.83
Rot. Bonds5

About 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 8612961) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID8612961
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H20N4O3S/c1-4-11-22-16-10-9-15(23(25)26)12-17(16)27-19(22)20-18(24)13-5-7-14(8-6-13)21(2)3/h5-10,12H,4,11H2,1-3H3/b20-19-
InChIKeyDZLOWXAVEKAQMY-VXPUYCOJSA-N
XLogP3.83
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
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

4-(dimethylamino)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984153
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
4-(dimethylamino)-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984292
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
2,4-dimethyl-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985060
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43984817
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 40697354

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 8612961) is 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is DZLOWXAVEKAQMY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-11-22-16-10-9-15(23(25)26)12-17(16)27-19(22)20-18(24)13-5-7-14(8-6-13)21(2)3/h5-10,12H,4,11H2,1-3H3/b20-19-.
What are the key properties of 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 384.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 8612961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).