(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione

C13H14ClNS2 — CID 775769

IUPAC(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCCC(=S)/C=C1/Sc2ccc(Cl)cc2N1CC
InChIInChI=1S/C13H14ClNS2/c1-3-10(16)8-13-15(4-2)11-7-9(14)5-6-12(11)17-13/h5-8H,3-4H2,1-2H3/b13-8+
InChIKeyBBLSSFFGZOKVSN-MDWZMJQESA-N
MW283.85 g/mol
LogP4.89
Rot. Bonds3

About (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione

(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione (PubChem CID 775769) has the molecular formula C13H14ClNS2 and a molecular weight of 283.85 g/mol. Its IUPAC name is (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione.

Molecular Properties

Compound Name(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione
PubChem CID775769
Molecular FormulaC13H14ClNS2
Molecular Weight283.85 g/mol
Exact Mass283.03
IUPAC Name(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCCC(=S)/C=C1/Sc2ccc(Cl)cc2N1CC
InChIInChI=1S/C13H14ClNS2/c1-3-10(16)8-13-15(4-2)11-7-9(14)5-6-12(11)17-13/h5-8H,3-4H2,1-2H3/b13-8+
InChIKeyBBLSSFFGZOKVSN-MDWZMJQESA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The IUPAC name of (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione (CID 775769) is (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione.
What is the SMILES notation for (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The canonical SMILES for (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione is CCC(=S)/C=C1/Sc2ccc(Cl)cc2N1CC.
What is the InChIKey of (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
The InChIKey is BBLSSFFGZOKVSN-MDWZMJQESA-N. The full InChI is InChI=1S/C13H14ClNS2/c1-3-10(16)8-13-15(4-2)11-7-9(14)5-6-12(11)17-13/h5-8H,3-4H2,1-2H3/b13-8+.
What are the key properties of (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione?
(1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione has a molecular weight of 283.85 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butane-2-thione is sourced from PubChem (CID 775769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).