(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione

C14H17NOS2 — CID 741402

IUPAC(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCCC(=S)/C=C1\Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C14H17NOS2/c1-4-11(17)9-14-15(5-2)12-8-10(16-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-9-
InChIKeyWUIGYLOARPLTKC-ZROIWOOFSA-N
MW279.43 g/mol
LogP4.25
Rot. Bonds4

About (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione

(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione (PubChem CID 741402) has the molecular formula C14H17NOS2 and a molecular weight of 279.43 g/mol. Its IUPAC name is (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione.

Molecular Properties

Compound Name(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione
PubChem CID741402
Molecular FormulaC14H17NOS2
Molecular Weight279.43 g/mol
Exact Mass279.08
IUPAC Name(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione
SMILESCCC(=S)/C=C1\Sc2ccc(OC)cc2N1CC
InChIInChI=1S/C14H17NOS2/c1-4-11(17)9-14-15(5-2)12-8-10(16-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-9-
InChIKeyWUIGYLOARPLTKC-ZROIWOOFSA-N
XLogP4.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

5-methoxybenzothiazole-2(3H)-thione
CID 2830679
TG-003
CID 1893668
3-Allyl-5-(3-ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3115306
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone
CID 759440
(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 1893667
ProINDY
CID 44633738
1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]-2-butanone
CID 744620
1-[(2E)-3-Ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]butan-2-one
CID 759439
2-Benzothiazolinone, 5-methoxy-
CID 27132
(1E)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]butan-2-one
CID 744618
N-[5-(3-Ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetamide
CID 3100656
3-Butyl-5-(3-ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3100672

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione?
The IUPAC name of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione (CID 741402) is (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione.
What is the SMILES notation for (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione?
The canonical SMILES for (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione is CCC(=S)/C=C1\Sc2ccc(OC)cc2N1CC.
What is the InChIKey of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione?
The InChIKey is WUIGYLOARPLTKC-ZROIWOOFSA-N. The full InChI is InChI=1S/C14H17NOS2/c1-4-11(17)9-14-15(5-2)12-8-10(16-3)6-7-13(12)18-14/h6-9H,4-5H2,1-3H3/b14-9-.
What are the key properties of (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione?
(1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione has a molecular weight of 279.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butane-2-thione is sourced from PubChem (CID 741402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).