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

C17H18N4O2S — CID 162346646

IUPAC(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one
SMILESCO[C@@H]1CCC[C@H]1/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1
InChIInChI=1S/C17H18N4O2S/c1-23-14-4-2-3-11(14)19-17-20-13(16(22)21-17)7-10-5-6-12-15(8-10)24-9-18-12/h5-9,11,14H,2-4H2,1H3,(H2,19,20,21,22)/b13-7-/t11-,14-/m1/s1
InChIKeyQTRZNDLLYHSJSH-VMNIFKSYSA-N
MW342.42 g/mol
LogP2.28
Rot. Bonds3

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

(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one (PubChem CID 162346646) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one
PubChem CID162346646
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one
SMILESCO[C@@H]1CCC[C@H]1/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1
InChIInChI=1S/C17H18N4O2S/c1-23-14-4-2-3-11(14)19-17-20-13(16(22)21-17)7-10-5-6-12-15(8-10)24-9-18-12/h5-9,11,14H,2-4H2,1H3,(H2,19,20,21,22)/b13-7-/t11-,14-/m1/s1
InChIKeyQTRZNDLLYHSJSH-VMNIFKSYSA-N
XLogP2.28
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one (CID 162346646) is (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one is CO[C@@H]1CCC[C@H]1/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1.
What is the InChIKey of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one?
The InChIKey is QTRZNDLLYHSJSH-VMNIFKSYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-23-14-4-2-3-11(14)19-17-20-13(16(22)21-17)7-10-5-6-12-15(8-10)24-9-18-12/h5-9,11,14H,2-4H2,1H3,(H2,19,20,21,22)/b13-7-/t11-,14-/m1/s1.
What are the key properties of (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one?
(5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 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-[(1R,2R)-2-methoxycyclopentyl]iminoimidazolidin-4-one is sourced from PubChem (CID 162346646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).