N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

C17H16N2OS2 — CID 8701123

IUPACN-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2OS2/c1-11(2)21-13-9-7-12(8-10-13)16(20)19-17-18-14-5-3-4-6-15(14)22-17/h3-11H,1-2H3,(H,18,19,20)
InChIKeyJXQSNBOGWSCEOV-UHFFFAOYSA-N
MW328.46 g/mol
LogP5.05
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (PubChem CID 8701123) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
PubChem CID8701123
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2OS2/c1-11(2)21-13-9-7-12(8-10-13)16(20)19-17-18-14-5-3-4-6-15(14)22-17/h3-11H,1-2H3,(H,18,19,20)
InChIKeyJXQSNBOGWSCEOV-UHFFFAOYSA-N
XLogP5.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147781
N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22782706
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147694
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098297
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(1,3-benzothiazol-2-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24625322
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
3,5-diacetamido-N-(1,3-benzothiazol-2-yl)benzamide
CID 35997967

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (CID 8701123) is N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The InChIKey is JXQSNBOGWSCEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-11(2)21-13-9-7-12(8-10-13)16(20)19-17-18-14-5-3-4-6-15(14)22-17/h3-11H,1-2H3,(H,18,19,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide has a molecular weight of 328.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 8701123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).