N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

C20H13FN4O3S — CID 40508258

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H13FN4O3S/c21-16-7-2-8-17-18(16)23-20(29-17)24(12-13-4-3-9-22-11-13)19(26)14-5-1-6-15(10-14)25(27)28/h1-11H,12H2
InChIKeyHKFUVMWVWCYYGQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.59
Rot. Bonds5

About N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40508258) has the molecular formula C20H13FN4O3S and a molecular weight of 408.41 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40508258
Molecular FormulaC20H13FN4O3S
Molecular Weight408.41 g/mol
Exact Mass408.07
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C20H13FN4O3S/c21-16-7-2-8-17-18(16)23-20(29-17)24(12-13-4-3-9-22-11-13)19(26)14-5-1-6-15(10-14)25(27)28/h1-11H,12H2
InChIKeyHKFUVMWVWCYYGQ-UHFFFAOYSA-N
XLogP4.59
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 40508258) is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccnc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is HKFUVMWVWCYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O3S/c21-16-7-2-8-17-18(16)23-20(29-17)24(12-13-4-3-9-22-11-13)19(26)14-5-1-6-15(10-14)25(27)28/h1-11H,12H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 408.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40508258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).