(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one

C21H22N4OS — CID 162346766

IUPAC(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one
SMILESO=C1N/C(=N\C23CC4CC(CC(C4)C2)C3)N/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-
InChIKeyHEVBCYZPXGZFGS-FMQZQXMHSA-N
MW378.50 g/mol
LogP3.68
Rot. Bonds2

About (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one

(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one (PubChem CID 162346766) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one
PubChem CID162346766
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one
SMILESO=C1N/C(=N\C23CC4CC(CC(C4)C2)C3)N/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-
InChIKeyHEVBCYZPXGZFGS-FMQZQXMHSA-N
XLogP3.68
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(6-benzothiazolylmethylene)-3,5-dihydro-2-(((1S)-1-(methoxymethyl)-3-methylbutyl)amino)-4H-Imidazol-4-one, (5Z)-
CID 162346700
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 127032024
(4Z)-2-anilino-4-(1,3-benzothiazol-6-ylmethylidene)-1H-imidazol-5-one
CID 156483956
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-benzyliminoimidazolidin-4-one
CID 156483958
(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-5-ylmethylidene)imidazolidin-4-one
CID 156484027
(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-[3-(trifluoromethyl)anilino]-1H-imidazol-5-one
CID 162346640
methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate
CID 162346641
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(1-methylpiperidin-4-yl)iminoimidazolidin-4-one
CID 162346642
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one
CID 162346644
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one
CID 162346645
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(2-cyclohexyl-2-methoxyethyl)iminoimidazolidin-4-one
CID 162346647
tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate
CID 162346648

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one?
The IUPAC name of (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one (CID 162346766) is (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one.
What is the SMILES notation for (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one?
The canonical SMILES for (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one is O=C1N/C(=N\C23CC4CC(CC(C4)C2)C3)N/C1=C\c1ccc2ncsc2c1.
What is the InChIKey of (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one?
The InChIKey is HEVBCYZPXGZFGS-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-.
What are the key properties of (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one?
(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one has a molecular weight of 378.50 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one is sourced from PubChem (CID 162346766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).