N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C20H15N3O4S2 — CID 41110211

IUPACN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C20H15N3O4S2/c1-27-14-7-8-15-17(11-14)29-20(21-15)22(12-13-5-3-2-4-6-13)19(24)16-9-10-18(28-16)23(25)26/h2-11H,12H2,1H3
InChIKeyJIBMIFMYRHLSPL-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.12
Rot. Bonds6

About N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 41110211) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID41110211
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC NameN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C20H15N3O4S2/c1-27-14-7-8-15-17(11-14)29-20(21-15)22(12-13-5-3-2-4-6-13)19(24)16-9-10-18(28-16)23(25)26/h2-11H,12H2,1H3
InChIKeyJIBMIFMYRHLSPL-UHFFFAOYSA-N
XLogP5.12
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.12
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-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615801
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582051
N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40508112
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41110232
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41345001
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110246

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 41110211) is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is JIBMIFMYRHLSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c1-27-14-7-8-15-17(11-14)29-20(21-15)22(12-13-5-3-2-4-6-13)19(24)16-9-10-18(28-16)23(25)26/h2-11H,12H2,1H3.
What are the key properties of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 41110211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).