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

C19H19NOS — CID 6481060

IUPAC(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESCCCCN1/C(=C/C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C19H19NOS/c1-2-3-13-20-16-11-7-8-12-18(16)22-19(20)14-17(21)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3/b19-14-
InChIKeyQMJNNNKVZCDULG-RGEXLXHISA-N
MW309.43 g/mol
LogP5.12
Rot. Bonds5

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

(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (PubChem CID 6481060) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
PubChem CID6481060
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESCCCCN1/C(=C/C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C19H19NOS/c1-2-3-13-20-16-11-7-8-12-18(16)22-19(20)14-17(21)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3/b19-14-
InChIKeyQMJNNNKVZCDULG-RGEXLXHISA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.12
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-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (CID 6481060) is (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is CCCCN1/C(=C/C(=O)c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The InChIKey is QMJNNNKVZCDULG-RGEXLXHISA-N. The full InChI is InChI=1S/C19H19NOS/c1-2-3-13-20-16-11-7-8-12-18(16)22-19(20)14-17(21)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3/b19-14-.
What are the key properties of (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone has a molecular weight of 309.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 6481060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).