2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C17H15N3O2S — CID 136654984

IUPAC2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H]2C[C@H]2CO)SC1=Cc1ccc2ncccc2c1
InChIInChI=1S/C17H15N3O2S/c21-9-12-8-14(12)19-17-20-16(22)15(23-17)7-10-3-4-13-11(6-10)2-1-5-18-13/h1-7,12,14,21H,8-9H2,(H,19,20,22)/t12-,14+/m0/s1
InChIKeyZRRBXLQFACGEAR-GXTWGEPZSA-N
MW325.39 g/mol
LogP2.18
Rot. Bonds3

About 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 136654984) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID136654984
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H]2C[C@H]2CO)SC1=Cc1ccc2ncccc2c1
InChIInChI=1S/C17H15N3O2S/c21-9-12-8-14(12)19-17-20-16(22)15(23-17)7-10-3-4-13-11(6-10)2-1-5-18-13/h1-7,12,14,21H,8-9H2,(H,19,20,22)/t12-,14+/m0/s1
InChIKeyZRRBXLQFACGEAR-GXTWGEPZSA-N
XLogP2.18
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.18
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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Related Compounds

2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135399963
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thian-4-ylmethylimino)-1,3-thiazolidin-4-one
CID 135468701
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
CID 135400873
2-(1H-pyrazol-5-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136624407
(5Z)-2-(oxan-4-ylmethylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135452411
2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136656883
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
2-[(3-methylthiophen-2-yl)methylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136660236

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 136654984) is 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\[C@@H]2C[C@H]2CO)SC1=Cc1ccc2ncccc2c1.
What is the InChIKey of 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is ZRRBXLQFACGEAR-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-9-12-8-14(12)19-17-20-16(22)15(23-17)7-10-3-4-13-11(6-10)2-1-5-18-13/h1-7,12,14,21H,8-9H2,(H,19,20,22)/t12-,14+/m0/s1.
What are the key properties of 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 325.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136654984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).