N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide

C19H19N3O4S — CID 43984449

IUPACN-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C19H19N3O4S/c1-3-11-21-16-10-9-15(26-4-2)12-17(16)27-19(21)20-18(23)13-5-7-14(8-6-13)22(24)25/h5-10,12H,3-4,11H2,1-2H3/b20-19-
InChIKeyIZKDTRRIUHQXNO-VXPUYCOJSA-N
MW385.45 g/mol
LogP4.16
Rot. Bonds6

About N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide

N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (PubChem CID 43984449) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
PubChem CID43984449
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C19H19N3O4S/c1-3-11-21-16-10-9-15(26-4-2)12-17(16)27-19(21)20-18(23)13-5-7-14(8-6-13)22(24)25/h5-10,12H,3-4,11H2,1-2H3/b20-19-
InChIKeyIZKDTRRIUHQXNO-VXPUYCOJSA-N
XLogP4.16
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.16
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

N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (CID 43984449) is N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is CCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The InChIKey is IZKDTRRIUHQXNO-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-11-21-16-10-9-15(26-4-2)12-17(16)27-19(21)20-18(23)13-5-7-14(8-6-13)22(24)25/h5-10,12H,3-4,11H2,1-2H3/b20-19-.
What are the key properties of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide has a molecular weight of 385.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is sourced from PubChem (CID 43984449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).