2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide

C16H19N3OS2 — CID 2360344

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide
SMILESC[C@H]1C=C(NNC(=O)CSc2nc3ccccc3s2)CCC1
InChIInChI=1S/C16H19N3OS2/c1-11-5-4-6-12(9-11)18-19-15(20)10-21-16-17-13-7-2-3-8-14(13)22-16/h2-3,7-9,11,18H,4-6,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyUKJRPEYFKKHNKG-LLVKDONJSA-N
MW333.48 g/mol
LogP3.71
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide

2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide (PubChem CID 2360344) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide
PubChem CID2360344
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide
SMILESC[C@H]1C=C(NNC(=O)CSc2nc3ccccc3s2)CCC1
InChIInChI=1S/C16H19N3OS2/c1-11-5-4-6-12(9-11)18-19-15(20)10-21-16-17-13-7-2-3-8-14(13)22-16/h2-3,7-9,11,18H,4-6,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyUKJRPEYFKKHNKG-LLVKDONJSA-N
XLogP3.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide (CID 2360344) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide is C[C@H]1C=C(NNC(=O)CSc2nc3ccccc3s2)CCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide?
The InChIKey is UKJRPEYFKKHNKG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-11-5-4-6-12(9-11)18-19-15(20)10-21-16-17-13-7-2-3-8-14(13)22-16/h2-3,7-9,11,18H,4-6,10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide has a molecular weight of 333.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-3-methylcyclohexen-1-yl]acetohydrazide is sourced from PubChem (CID 2360344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).