N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide

C25H15FN4O3S — CID 167713880

IUPACN-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(-c2cc3ccccc3oc2=O)nc2ccc(F)cc21)Nc1nc2ccccc2s1
InChIInChI=1S/C25H15FN4O3S/c26-15-9-10-17-19(12-15)30(13-22(31)29-25-28-18-6-2-4-8-21(18)34-25)23(27-17)16-11-14-5-1-3-7-20(14)33-24(16)32/h1-12H,13H2,(H,28,29,31)
InChIKeyOAGZEWRCAUSHEX-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.20
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide (PubChem CID 167713880) has the molecular formula C25H15FN4O3S and a molecular weight of 470.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide
PubChem CID167713880
Molecular FormulaC25H15FN4O3S
Molecular Weight470.49 g/mol
Exact Mass470.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(-c2cc3ccccc3oc2=O)nc2ccc(F)cc21)Nc1nc2ccccc2s1
InChIInChI=1S/C25H15FN4O3S/c26-15-9-10-17-19(12-15)30(13-22(31)29-25-28-18-6-2-4-8-21(18)34-25)23(27-17)16-11-14-5-1-3-7-20(14)33-24(16)32/h1-12H,13H2,(H,28,29,31)
InChIKeyOAGZEWRCAUSHEX-UHFFFAOYSA-N
XLogP5.20
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide (CID 167713880) is N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide is O=C(Cn1c(-c2cc3ccccc3oc2=O)nc2ccc(F)cc21)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide?
The InChIKey is OAGZEWRCAUSHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4O3S/c26-15-9-10-17-19(12-15)30(13-22(31)29-25-28-18-6-2-4-8-21(18)34-25)23(27-17)16-11-14-5-1-3-7-20(14)33-24(16)32/h1-12H,13H2,(H,28,29,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide has a molecular weight of 470.49 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[6-fluoro-2-(2-oxochromen-3-yl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 167713880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).