(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one

C17H21NOS — CID 6481055

IUPAC(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
SMILESCc1ccc2c(c1)S/C(=C\C(=O)C(C)C)N2C1CCC1
InChIInChI=1S/C17H21NOS/c1-11(2)15(19)10-17-18(13-5-4-6-13)14-8-7-12(3)9-16(14)20-17/h7-11,13H,4-6H2,1-3H3/b17-10-
InChIKeyIRVHQQUCNVVSDM-YVLHZVERSA-N
MW287.43 g/mol
LogP4.53
Rot. Bonds3

About (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one

(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one (PubChem CID 6481055) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one.

Molecular Properties

Compound Name(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
PubChem CID6481055
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
SMILESCc1ccc2c(c1)S/C(=C\C(=O)C(C)C)N2C1CCC1
InChIInChI=1S/C17H21NOS/c1-11(2)15(19)10-17-18(13-5-4-6-13)14-8-7-12(3)9-16(14)20-17/h7-11,13H,4-6H2,1-3H3/b17-10-
InChIKeyIRVHQQUCNVVSDM-YVLHZVERSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
The IUPAC name of (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one (CID 6481055) is (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one.
What is the SMILES notation for (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
The canonical SMILES for (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one is Cc1ccc2c(c1)S/C(=C\C(=O)C(C)C)N2C1CCC1.
What is the InChIKey of (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
The InChIKey is IRVHQQUCNVVSDM-YVLHZVERSA-N. The full InChI is InChI=1S/C17H21NOS/c1-11(2)15(19)10-17-18(13-5-4-6-13)14-8-7-12(3)9-16(14)20-17/h7-11,13H,4-6H2,1-3H3/b17-10-.
What are the key properties of (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one?
(1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one has a molecular weight of 287.43 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-cyclobutyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one is sourced from PubChem (CID 6481055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).