N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide

C14H18N2OS2 — CID 11346934

IUPACN-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide
SMILESO=C(CCCCCCS)Nc1nc2ccccc2s1
InChIInChI=1S/C14H18N2OS2/c17-13(9-3-1-2-6-10-18)16-14-15-11-7-4-5-8-12(11)19-14/h4-5,7-8,18H,1-3,6,9-10H2,(H,15,16,17)
InChIKeyQMWKKGIVGMUWJC-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.12
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide

N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide (PubChem CID 11346934) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide
PubChem CID11346934
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide
SMILESO=C(CCCCCCS)Nc1nc2ccccc2s1
InChIInChI=1S/C14H18N2OS2/c17-13(9-3-1-2-6-10-18)16-14-15-11-7-4-5-8-12(11)19-14/h4-5,7-8,18H,1-3,6,9-10H2,(H,15,16,17)
InChIKeyQMWKKGIVGMUWJC-UHFFFAOYSA-N
XLogP4.12
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Methabenzthiazuron
CID 29216
Benzthiazuron
CID 16007
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
Anilinobenzothiazole
CID 230981
Bentaluron
CID 4408229
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-Benzothiazol-2-yl-benzamide
CID 689669
1-(1,3-Benzothiazol-2-yl)-3-phenylurea
CID 726342
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 953485
2-(Acetoacetamido)benzothiazole
CID 20820

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide (CID 11346934) is N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide is O=C(CCCCCCS)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide?
The InChIKey is QMWKKGIVGMUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c17-13(9-3-1-2-6-10-18)16-14-15-11-7-4-5-8-12(11)19-14/h4-5,7-8,18H,1-3,6,9-10H2,(H,15,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide?
N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide has a molecular weight of 294.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide is sourced from PubChem (CID 11346934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).