(5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C22H17N3OS — CID 135611170

IUPAC(5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/b20-12-/t17-,19+/m0/s1
InChIKeyFITGAYHGSUWBQP-VBNMPBEYSA-N
MW371.47 g/mol
LogP4.35
Rot. Bonds3

About (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135611170) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135611170
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name(5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/b20-12-/t17-,19+/m0/s1
InChIKeyFITGAYHGSUWBQP-VBNMPBEYSA-N
XLogP4.35
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

Gsk-1059615
CID 23582824
(5e)-5-(Quinolin-6-Ylmethylidene)-2-[(Thiophen-2-Ylmethyl)amino]-1,3-Thiazol-4(5h)-One
CID 135398497
(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
CID 135400873
ROCHE screening, 66
CID 135407456
ROCHE screening, 64
CID 135475857
ROCHE screening, 68
CID 135950082
(2E,5Z)-2-((2,4-dimethylphenyl)imino)-5-((1-methyl-1H-pyrrol-2-yl)methylene)thiazolidin-4-one
CID 135628212
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079
ROCHE screening, 65
CID 135950070
4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135496702
4-methyl-2-[(6-methylquinolin-8-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135520015

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135611170) is (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1.
What is the InChIKey of (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is FITGAYHGSUWBQP-VBNMPBEYSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-21-20(12-14-8-9-18-16(11-14)7-4-10-23-18)27-22(25-21)24-19-13-17(19)15-5-2-1-3-6-15/h1-12,17,19H,13H2,(H,24,25,26)/b20-12-/t17-,19+/m0/s1.
What are the key properties of (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 371.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(1R,2S)-2-phenylcyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135611170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).