(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one

C18H20N4O2S — CID 162346644

IUPAC(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one
SMILESO=C1N/C(=N\[C@@H](CO)CC2CCC2)N/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C18H20N4O2S/c23-9-13(6-11-2-1-3-11)20-18-21-15(17(24)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13,23H,1-3,6,9H2,(H2,20,21,22,24)/b15-7-/t13-/m1/s1
InChIKeyFEZCHKAGMYXVNX-QVYJARAXSA-N
MW356.45 g/mol
LogP2.26
Rot. Bonds5

About (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one (PubChem CID 162346644) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one
PubChem CID162346644
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one
SMILESO=C1N/C(=N\[C@@H](CO)CC2CCC2)N/C1=C\c1ccc2ncsc2c1
InChIInChI=1S/C18H20N4O2S/c23-9-13(6-11-2-1-3-11)20-18-21-15(17(24)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13,23H,1-3,6,9H2,(H2,20,21,22,24)/b15-7-/t13-/m1/s1
InChIKeyFEZCHKAGMYXVNX-QVYJARAXSA-N
XLogP2.26
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one (CID 162346644) is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one is O=C1N/C(=N\[C@@H](CO)CC2CCC2)N/C1=C\c1ccc2ncsc2c1.
What is the InChIKey of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one?
The InChIKey is FEZCHKAGMYXVNX-QVYJARAXSA-N. The full InChI is InChI=1S/C18H20N4O2S/c23-9-13(6-11-2-1-3-11)20-18-21-15(17(24)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13,23H,1-3,6,9H2,(H2,20,21,22,24)/b15-7-/t13-/m1/s1.
What are the key properties of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one?
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one has a molecular weight of 356.45 g/mol, XLogP of 2.26, 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-[(2R)-1-cyclobutyl-3-hydroxypropan-2-yl]iminoimidazolidin-4-one is sourced from PubChem (CID 162346644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).