N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide

C17H13N5O5S — CID 27378401

IUPACN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C17H13N5O5S/c1-9-7-14(19-16(23)12-5-6-15(27-12)22(24)25)21(20-9)17-18-11-4-3-10(26-2)8-13(11)28-17/h3-8H,1-2H3,(H,19,23)
InChIKeyBVIMRTZACOQOGA-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.55
Rot. Bonds5

About N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide (PubChem CID 27378401) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
PubChem CID27378401
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C17H13N5O5S/c1-9-7-14(19-16(23)12-5-6-15(27-12)22(24)25)21(20-9)17-18-11-4-3-10(26-2)8-13(11)28-17/h3-8H,1-2H3,(H,19,23)
InChIKeyBVIMRTZACOQOGA-UHFFFAOYSA-N
XLogP3.55
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108755100
4-(dimethylamino)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378409
2-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378406
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 108731523
2-chloro-6-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 108731525
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(4-methylphenoxy)propanamide
CID 108811254
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108810627
1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea
CID 108781258
(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108755058
4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide
CID 108731585
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136782664
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide
CID 108755088

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide (CID 27378401) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is BVIMRTZACOQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c1-9-7-14(19-16(23)12-5-6-15(27-12)22(24)25)21(20-9)17-18-11-4-3-10(26-2)8-13(11)28-17/h3-8H,1-2H3,(H,19,23).
What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 27378401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).