N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide

C18H20N4O6S — CID 41344663

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C18H20N4O6S/c1-20(2)9-10-21(17(23)13-7-8-14(28-13)22(24)25)18-19-15-11(26-3)5-6-12(27-4)16(15)29-18/h5-8H,9-10H2,1-4H3
InChIKeyHCGJSSQFPAPLED-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.02
Rot. Bonds8

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 41344663) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID41344663
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C18H20N4O6S/c1-20(2)9-10-21(17(23)13-7-8-14(28-13)22(24)25)18-19-15-11(26-3)5-6-12(27-4)16(15)29-18/h5-8H,9-10H2,1-4H3
InChIKeyHCGJSSQFPAPLED-UHFFFAOYSA-N
XLogP3.02
TPSA111.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 18580647
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 41056445
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 30712721
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344097
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7511075
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 44924846
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 44931408
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43962351
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 43961174
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7511079

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide (CID 41344663) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is HCGJSSQFPAPLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-20(2)9-10-21(17(23)13-7-8-14(28-13)22(24)25)18-19-15-11(26-3)5-6-12(27-4)16(15)29-18/h5-8H,9-10H2,1-4H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 41344663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).