2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide

C15H6F5N3O4S — CID 17177151

IUPAC2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)nc12
InChIInChI=1S/C15H6F5N3O4S/c1-27-5-2-4(23(25)26)3-6-13(5)21-15(28-6)22-14(24)7-8(16)10(18)12(20)11(19)9(7)17/h2-3H,1H3,(H,21,22,24)
InChIKeyIYFXBFODEGJCBK-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.16
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide

2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 17177151) has the molecular formula C15H6F5N3O4S and a molecular weight of 419.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID17177151
Molecular FormulaC15H6F5N3O4S
Molecular Weight419.29 g/mol
Exact Mass419.00
IUPAC Name2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)nc12
InChIInChI=1S/C15H6F5N3O4S/c1-27-5-2-4(23(25)26)3-6-13(5)21-15(28-6)22-14(24)7-8(16)10(18)12(20)11(19)9(7)17/h2-3H,1H3,(H,21,22,24)
InChIKeyIYFXBFODEGJCBK-UHFFFAOYSA-N
XLogP4.16
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147326
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 17177214
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41145749
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 17177151) is 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)nc12.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is IYFXBFODEGJCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F5N3O4S/c1-27-5-2-4(23(25)26)3-6-13(5)21-15(28-6)22-14(24)7-8(16)10(18)12(20)11(19)9(7)17/h2-3H,1H3,(H,21,22,24).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 419.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 17177151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).