(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one

C17H20N4O2S — CID 162346645

IUPAC(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one
SMILESCC(C)C[C@@H](CO)/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1
InChIInChI=1S/C17H20N4O2S/c1-10(2)5-12(8-22)19-17-20-14(16(23)21-17)6-11-3-4-13-15(7-11)24-9-18-13/h3-4,6-7,9-10,12,22H,5,8H2,1-2H3,(H2,19,20,21,23)/b14-6-/t12-/m0/s1
InChIKeyYSBCFQVEEKUZSU-JVXNRYDGSA-N
MW344.44 g/mol
LogP2.12
Rot. Bonds5

About (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one (PubChem CID 162346645) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one
PubChem CID162346645
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one
SMILESCC(C)C[C@@H](CO)/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1
InChIInChI=1S/C17H20N4O2S/c1-10(2)5-12(8-22)19-17-20-14(16(23)21-17)6-11-3-4-13-15(7-11)24-9-18-13/h3-4,6-7,9-10,12,22H,5,8H2,1-2H3,(H2,19,20,21,23)/b14-6-/t12-/m0/s1
InChIKeyYSBCFQVEEKUZSU-JVXNRYDGSA-N
XLogP2.12
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
Leucettinib-92
CID 162346766
(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
(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-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one
CID 162346646
(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)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one (CID 162346645) is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one is CC(C)C[C@@H](CO)/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1.
What is the InChIKey of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one?
The InChIKey is YSBCFQVEEKUZSU-JVXNRYDGSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10(2)5-12(8-22)19-17-20-14(16(23)21-17)6-11-3-4-13-15(7-11)24-9-18-13/h3-4,6-7,9-10,12,22H,5,8H2,1-2H3,(H2,19,20,21,23)/b14-6-/t12-/m0/s1.
What are the key properties of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one?
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one has a molecular weight of 344.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one is sourced from PubChem (CID 162346645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).