N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide

C16H13F2N3OS — CID 57436445

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc(F)ccc1F
InChIInChI=1S/C16H13F2N3OS/c17-10-5-6-13(18)12(9-10)16(22)20-8-7-19-15-11-3-1-2-4-14(11)23-21-15/h1-6,9H,7-8H2,(H,19,21)(H,20,22)
InChIKeyNNRWPTPRPYXSHG-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.42
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide (PubChem CID 57436445) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide
PubChem CID57436445
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc(F)ccc1F
InChIInChI=1S/C16H13F2N3OS/c17-10-5-6-13(18)12(9-10)16(22)20-8-7-19-15-11-3-1-2-4-14(11)23-21-15/h1-6,9H,7-8H2,(H,19,21)(H,20,22)
InChIKeyNNRWPTPRPYXSHG-UHFFFAOYSA-N
XLogP3.42
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
N-(1,2-benzothiazol-3-yl)-2-fluorobenzamide
CID 156781454
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
N-[2-[(2,5-difluorobenzoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33321847
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 91103732
N-(3-amino-3-phenylpropyl)-2,5-difluorobenzamide
CID 80506852

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide (CID 57436445) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide is O=C(NCCNc1nsc2ccccc12)c1cc(F)ccc1F.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide?
The InChIKey is NNRWPTPRPYXSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-10-5-6-13(18)12(9-10)16(22)20-8-7-19-15-11-3-1-2-4-14(11)23-21-15/h1-6,9H,7-8H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide has a molecular weight of 333.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide is sourced from PubChem (CID 57436445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).