(5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C22H19N3O2S — CID 135950087

IUPAC(5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C22H19N3O2S/c26-14-18(12-15-5-2-1-3-6-15)24-22-25-21(27)20(28-22)13-16-8-9-19-17(11-16)7-4-10-23-19/h1-11,13,18,26H,12,14H2,(H,24,25,27)/b20-13-/t18-/m1/s1
InChIKeyKKCUZFMLJMQYMJ-RXWSAZGZSA-N
MW389.48 g/mol
LogP3.40
Rot. Bonds5

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

(5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135950087) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135950087
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C22H19N3O2S/c26-14-18(12-15-5-2-1-3-6-15)24-22-25-21(27)20(28-22)13-16-8-9-19-17(11-16)7-4-10-23-19/h1-11,13,18,26H,12,14H2,(H,24,25,27)/b20-13-/t18-/m1/s1
InChIKeyKKCUZFMLJMQYMJ-RXWSAZGZSA-N
XLogP3.40
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.40
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

Gsk-1059615
CID 23582824
ROCHE screening, 66
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ROCHE screening, 64
CID 135475857
(Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinolin-6-ylmethylene)thiazol-4(5H)-one
CID 135611170
ROCHE screening, 68
CID 135950082
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079
ROCHE screening, 65
CID 135950070
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PI3K inhibitor GS1059615
CID 71317162
Sdccgrch-0000117.P001
CID 135400835
Sdccgrch-0000125.P001
CID 135495115

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135950087) is (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1.
What is the InChIKey of (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is KKCUZFMLJMQYMJ-RXWSAZGZSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-14-18(12-15-5-2-1-3-6-15)24-22-25-21(27)20(28-22)13-16-8-9-19-17(11-16)7-4-10-23-19/h1-11,13,18,26H,12,14H2,(H,24,25,27)/b20-13-/t18-/m1/s1.
What are the key properties of (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 389.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135950087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).