(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone

C22H23NOS — CID 6481059

IUPAC(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESO=C(/C=C1\Sc2ccccc2N1C1CCCCCC1)c1ccccc1
InChIInChI=1S/C22H23NOS/c24-20(17-10-4-3-5-11-17)16-22-23(18-12-6-1-2-7-13-18)19-14-8-9-15-21(19)25-22/h3-5,8-11,14-16,18H,1-2,6-7,12-13H2/b22-16-
InChIKeyKJNXINKTJCPPSE-JWGURIENSA-N
MW349.50 g/mol
LogP6.05
Rot. Bonds3

About (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone

(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (PubChem CID 6481059) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
PubChem CID6481059
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESO=C(/C=C1\Sc2ccccc2N1C1CCCCCC1)c1ccccc1
InChIInChI=1S/C22H23NOS/c24-20(17-10-4-3-5-11-17)16-22-23(18-12-6-1-2-7-13-18)19-14-8-9-15-21(19)25-22/h3-5,8-11,14-16,18H,1-2,6-7,12-13H2/b22-16-
InChIKeyKJNXINKTJCPPSE-JWGURIENSA-N
XLogP6.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (CID 6481059) is (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is O=C(/C=C1\Sc2ccccc2N1C1CCCCCC1)c1ccccc1.
What is the InChIKey of (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The InChIKey is KJNXINKTJCPPSE-JWGURIENSA-N. The full InChI is InChI=1S/C22H23NOS/c24-20(17-10-4-3-5-11-17)16-22-23(18-12-6-1-2-7-13-18)19-14-8-9-15-21(19)25-22/h3-5,8-11,14-16,18H,1-2,6-7,12-13H2/b22-16-.
What are the key properties of (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
(2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone has a molecular weight of 349.50 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 6481059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).