(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one

C19H15NOS2 — CID 58081932

IUPAC(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
SMILESCCN1/C(=C/C=C2/Sc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C19H15NOS2/c1-2-20-14-8-4-6-10-16(14)23-18(20)12-11-17-19(21)13-7-3-5-9-15(13)22-17/h3-12H,2H2,1H3/b17-11+,18-12-
InChIKeyQMOWFAGKNAWLLW-HMQSQOOHSA-N
MW337.47 g/mol
LogP5.33
Rot. Bonds2

About (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one

(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one (PubChem CID 58081932) has the molecular formula C19H15NOS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
PubChem CID58081932
Molecular FormulaC19H15NOS2
Molecular Weight337.47 g/mol
Exact Mass337.06
IUPAC Name(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
SMILESCCN1/C(=C/C=C2/Sc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C19H15NOS2/c1-2-20-14-8-4-6-10-16(14)23-18(20)12-11-17-19(21)13-7-3-5-9-15(13)22-17/h3-12H,2H2,1H3/b17-11+,18-12-
InChIKeyQMOWFAGKNAWLLW-HMQSQOOHSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
(2E)-2-[(E,4Z)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1-one
CID 44669381
(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
CID 44669413
(2E)-2-(dimethylaminomethylidene)-1-benzothiophen-3-one
CID 661921
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid
CID 173136901
5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine
CID 145060015
(4Z)-4-[(2Z)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]isochromene-1,3-dione
CID 91745141

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one?
The IUPAC name of (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one (CID 58081932) is (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one is CCN1/C(=C/C=C2/Sc3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one?
The InChIKey is QMOWFAGKNAWLLW-HMQSQOOHSA-N. The full InChI is InChI=1S/C19H15NOS2/c1-2-20-14-8-4-6-10-16(14)23-18(20)12-11-17-19(21)13-7-3-5-9-15(13)22-17/h3-12H,2H2,1H3/b17-11+,18-12-.
What are the key properties of (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one?
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one has a molecular weight of 337.47 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 58081932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).