(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one

C20H24N2OS — CID 44669413

IUPAC(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
SMILESCCN1/C(=C\C=C2\CCC/C(=C\N(C)C)C2=O)Sc2ccccc21
InChIInChI=1S/C20H24N2OS/c1-4-22-17-10-5-6-11-18(17)24-19(22)13-12-15-8-7-9-16(20(15)23)14-21(2)3/h5-6,10-14H,4,7-9H2,1-3H3/b15-12-,16-14+,19-13+
InChIKeyYVUJZCMTNSODPI-GFADGVTRSA-N
MW340.49 g/mol
LogP4.58
Rot. Bonds3

About (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one

(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one (PubChem CID 44669413) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
PubChem CID44669413
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
SMILESCCN1/C(=C\C=C2\CCC/C(=C\N(C)C)C2=O)Sc2ccccc21
InChIInChI=1S/C20H24N2OS/c1-4-22-17-10-5-6-11-18(17)24-19(22)13-12-15-8-7-9-16(20(15)23)14-21(2)3/h5-6,10-14H,4,7-9H2,1-3H3/b15-12-,16-14+,19-13+
InChIKeyYVUJZCMTNSODPI-GFADGVTRSA-N
XLogP4.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
CID 44669355
(2E,5Z)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentan-1-one
CID 11562463
(2E)-2-[(E,4Z)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1-one
CID 44669381
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
5-[2,5-bis[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
CID 72637115
5-[(2E)-2-[(2Z)-2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]-5-[2-(3-decyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]-2-(dimethylamino)-1,3-diazinane-4,6-dione
CID 173498947
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

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one?
The IUPAC name of (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one (CID 44669413) is (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one is CCN1/C(=C\C=C2\CCC/C(=C\N(C)C)C2=O)Sc2ccccc21.
What is the InChIKey of (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one?
The InChIKey is YVUJZCMTNSODPI-GFADGVTRSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-4-22-17-10-5-6-11-18(17)24-19(22)13-12-15-8-7-9-16(20(15)23)14-21(2)3/h5-6,10-14H,4,7-9H2,1-3H3/b15-12-,16-14+,19-13+.
What are the key properties of (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one?
(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one has a molecular weight of 340.49 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one is sourced from PubChem (CID 44669413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).