N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide

C21H15FN2O2S — CID 2222013

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H15FN2O2S/c1-26-18-10-9-14(21-24-16-7-2-3-8-19(16)27-21)12-17(18)23-20(25)13-5-4-6-15(22)11-13/h2-12H,1H3,(H,23,25)
InChIKeyIBEQIYBEGFYSKC-UHFFFAOYSA-N
MW378.43 g/mol
LogP5.36
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide (PubChem CID 2222013) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide
PubChem CID2222013
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H15FN2O2S/c1-26-18-10-9-14(21-24-16-7-2-3-8-19(16)27-21)12-17(18)23-20(25)13-5-4-6-15(22)11-13/h2-12H,1H3,(H,23,25)
InChIKeyIBEQIYBEGFYSKC-UHFFFAOYSA-N
XLogP5.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]acetamide
CID 934737
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
2-(1,3-Benzothiazol-2-ylmethoxy)benzamide
CID 7642112
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 4136782
2-Methyl-benzothiazole-6-carboxylic acid (3-methoxy-phenyl)-amide
CID 1085964
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1242890
N-(2-methoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 1085962
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090025
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-isopropoxybenzamide
CID 11233174
4-(tert-Butoxy)-N-(2-(hydroxymethyl)benzo[d]thiazol-5-yl)benzamide
CID 11314287
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 16015830
2-[4-(1,3-benzothiazol-2-yloxy)-2-fluorophenyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 155545668

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide (CID 2222013) is N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide?
The InChIKey is IBEQIYBEGFYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-26-18-10-9-14(21-24-16-7-2-3-8-19(16)27-21)12-17(18)23-20(25)13-5-4-6-15(22)11-13/h2-12H,1H3,(H,23,25).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide has a molecular weight of 378.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-3-fluorobenzamide is sourced from PubChem (CID 2222013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).