N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C20H16N4O4S2 — CID 40983424

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C20H16N4O4S2/c1-2-28-14-6-3-7-15-18(14)22-20(30-15)23(12-13-5-4-10-21-11-13)19(25)16-8-9-17(29-16)24(26)27/h3-11H,2,12H2,1H3
InChIKeyXOKVSIZWJSIDPJ-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.91
Rot. Bonds7

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 40983424) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID40983424
Molecular FormulaC20H16N4O4S2
Molecular Weight440.51 g/mol
Exact Mass440.06
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C20H16N4O4S2/c1-2-28-14-6-3-7-15-18(14)22-20(30-15)23(12-13-5-4-10-21-11-13)19(25)16-8-9-17(29-16)24(26)27/h3-11H,2,12H2,1H3
InChIKeyXOKVSIZWJSIDPJ-UHFFFAOYSA-N
XLogP4.91
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40983450
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42110514
7-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 40889997
N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40508112
4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572535
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 43967483
3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983448
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967151
2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318873
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43967472
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 43967468
N-benzyl-5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41109764

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 40983424) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is XOKVSIZWJSIDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c1-2-28-14-6-3-7-15-18(14)22-20(30-15)23(12-13-5-4-10-21-11-13)19(25)16-8-9-17(29-16)24(26)27/h3-11H,2,12H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40983424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).