N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide

C16H11N3OS — CID 168524270

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H11N3OS/c17-10-9-15(20)18-12-7-5-11(6-8-12)16-19-13-3-1-2-4-14(13)21-16/h1-8H,9H2,(H,18,20)
InChIKeyXBDWITHMEZWMIK-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.82
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide (PubChem CID 168524270) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
PubChem CID168524270
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H11N3OS/c17-10-9-15(20)18-12-7-5-11(6-8-12)16-19-13-3-1-2-4-14(13)21-16/h1-8H,9H2,(H,18,20)
InChIKeyXBDWITHMEZWMIK-UHFFFAOYSA-N
XLogP3.82
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-5-bromopentanamide
CID 68701204
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate
CID 175341593
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17359922
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide (CID 168524270) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
The InChIKey is XBDWITHMEZWMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c17-10-9-15(20)18-12-7-5-11(6-8-12)16-19-13-3-1-2-4-14(13)21-16/h1-8H,9H2,(H,18,20).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide has a molecular weight of 293.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168524270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).