N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

C13H9FN4O3S — CID 18102054

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H9FN4O3S/c1-17-6-8(18(20)21)5-10(17)12(19)16-13-15-9-3-2-7(14)4-11(9)22-13/h2-6H,1H3,(H,15,16,19)
InChIKeyHYIVTDILPJQIIH-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.93
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 18102054) has the molecular formula C13H9FN4O3S and a molecular weight of 320.31 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID18102054
Molecular FormulaC13H9FN4O3S
Molecular Weight320.31 g/mol
Exact Mass320.04
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H9FN4O3S/c1-17-6-8(18(20)21)5-10(17)12(19)16-13-15-9-3-2-7(14)4-11(9)22-13/h2-6H,1H3,(H,15,16,19)
InChIKeyHYIVTDILPJQIIH-UHFFFAOYSA-N
XLogP2.93
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
CID 43593354
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102003
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 18102054) is N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is HYIVTDILPJQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3S/c1-17-6-8(18(20)21)5-10(17)12(19)16-13-15-9-3-2-7(14)4-11(9)22-13/h2-6H,1H3,(H,15,16,19).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 320.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 18102054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).