N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

C24H17N3O3S2 — CID 41110089

IUPACN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1
InChIInChI=1S/C24H17N3O3S2/c1-15-7-9-19-21(11-15)32-24(25-19)26(14-16-5-3-2-4-6-16)23(28)22-13-17-12-18(27(29)30)8-10-20(17)31-22/h2-13H,14H2,1H3
InChIKeyCVIPCPPQXAGOHA-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.57
Rot. Bonds5

About N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 41110089) has the molecular formula C24H17N3O3S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID41110089
Molecular FormulaC24H17N3O3S2
Molecular Weight459.55 g/mol
Exact Mass459.07
IUPAC NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1
InChIInChI=1S/C24H17N3O3S2/c1-15-7-9-19-21(11-15)32-24(25-19)26(14-16-5-3-2-4-6-16)23(28)22-13-17-12-18(27(29)30)8-10-20(17)31-22/h2-13H,14H2,1H3
InChIKeyCVIPCPPQXAGOHA-UHFFFAOYSA-N
XLogP6.57
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.57
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-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41109923
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41110090
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44923471
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 29070314
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055955
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41116041
N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40508112
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43959508
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 41110089) is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is CVIPCPPQXAGOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S2/c1-15-7-9-19-21(11-15)32-24(25-19)26(14-16-5-3-2-4-6-16)23(28)22-13-17-12-18(27(29)30)8-10-20(17)31-22/h2-13H,14H2,1H3.
What are the key properties of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41110089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).