4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide

C26H26N4O3S2 — CID 123658385

IUPAC4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)Nc2nc3ccc4scnc4c3s2)cc1=CC=C(C)OCCN1CCOCC1
InChIInChI=1S/C26H26N4O3S2/c1-17-3-5-20(15-19(17)6-4-18(2)33-14-11-30-9-12-32-13-10-30)25(31)29-26-28-21-7-8-22-23(24(21)35-26)27-16-34-22/h3-8,15-16H,1,9-14H2,2H3,(H,28,29,31)
InChIKeyDPCYWSUUNFCRIE-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.60
Rot. Bonds7

About 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide

4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 123658385) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID123658385
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)Nc2nc3ccc4scnc4c3s2)cc1=CC=C(C)OCCN1CCOCC1
InChIInChI=1S/C26H26N4O3S2/c1-17-3-5-20(15-19(17)6-4-18(2)33-14-11-30-9-12-32-13-10-30)25(31)29-26-28-21-7-8-22-23(24(21)35-26)27-16-34-22/h3-8,15-16H,1,9-14H2,2H3,(H,28,29,31)
InChIKeyDPCYWSUUNFCRIE-UHFFFAOYSA-N
XLogP3.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone
CID 126629275
3-(4-morpholin-4-ylbutoxy)-N-thieno[2,3-e][1,3]benzothiazol-7-ylnaphthalene-2-carboxamide
CID 150028745
methyl 2-[[3-(4-morpholin-4-ylbutoxy)naphthalene-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 146346240
3-ethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740861
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
3,4-difluoro-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108740915
3,4,5-trimethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108763385
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717
N-(1,3-benzothiazol-6-yl)-4-methyl-3-[(2-morpholin-4-ylacetyl)amino]benzamide
CID 172661523
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7203043
2-amino-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 60636910

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide (CID 123658385) is 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)Nc2nc3ccc4scnc4c3s2)cc1=CC=C(C)OCCN1CCOCC1.
What is the InChIKey of 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is DPCYWSUUNFCRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-17-3-5-20(15-19(17)6-4-18(2)33-14-11-30-9-12-32-13-10-30)25(31)29-26-28-21-7-8-22-23(24(21)35-26)27-16-34-22/h3-8,15-16H,1,9-14H2,2H3,(H,28,29,31).
What are the key properties of 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide?
4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-[3-(2-morpholin-4-ylethoxy)but-2-enylidene]-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123658385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).