N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide

C18H12ClN3O6S — CID 30712721

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C18H12ClN3O6S/c1-26-12-5-4-11(19)16-15(12)20-18(29-16)21(9-10-3-2-8-27-10)17(23)13-6-7-14(28-13)22(24)25/h2-8H,9H2,1H3
InChIKeyACHGOSDIKDARNP-UHFFFAOYSA-N
MW433.83 g/mol
LogP4.90
Rot. Bonds6

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide (PubChem CID 30712721) has the molecular formula C18H12ClN3O6S and a molecular weight of 433.83 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
PubChem CID30712721
Molecular FormulaC18H12ClN3O6S
Molecular Weight433.83 g/mol
Exact Mass433.01
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C18H12ClN3O6S/c1-26-12-5-4-11(19)16-15(12)20-18(29-16)21(9-10-3-2-8-27-10)17(23)13-6-7-14(28-13)22(24)25/h2-8H,9H2,1H3
InChIKeyACHGOSDIKDARNP-UHFFFAOYSA-N
XLogP4.90
TPSA111.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 54.90
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 18580647
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30712659
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30712683
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methoxynaphthalene-2-carboxamide
CID 30712871
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344663
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 41056445
N-(furan-2-ylmethyl)-5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16938918
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 30712768
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-3-carboxamide
CID 30710745
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712949
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 30707728
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 30710938

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide (CID 30712721) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide is COc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide?
The InChIKey is ACHGOSDIKDARNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O6S/c1-26-12-5-4-11(19)16-15(12)20-18(29-16)21(9-10-3-2-8-27-10)17(23)13-6-7-14(28-13)22(24)25/h2-8H,9H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide has a molecular weight of 433.83 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 30712721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).