(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

C17H17N3O2S — CID 27408622

IUPAC(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc[nH]2)S/C1=N/c1ccc(C)cc1O
InChIInChI=1S/C17H17N3O2S/c1-3-20-16(22)15(10-12-5-4-8-18-12)23-17(20)19-13-7-6-11(2)9-14(13)21/h4-10,18,21H,3H2,1-2H3/b15-10-,19-17+
InChIKeyWKUGOMYDNOHYGD-QJKHVWQHSA-N
MW327.41 g/mol
LogP3.65
Rot. Bonds3

About (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 27408622) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID27408622
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc[nH]2)S/C1=N/c1ccc(C)cc1O
InChIInChI=1S/C17H17N3O2S/c1-3-20-16(22)15(10-12-5-4-8-18-12)23-17(20)19-13-7-6-11(2)9-14(13)21/h4-10,18,21H,3H2,1-2H3/b15-10-,19-17+
InChIKeyWKUGOMYDNOHYGD-QJKHVWQHSA-N
XLogP3.65
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 27434731
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 27434778
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-[[2-(2-oxopentan-3-yloxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 43861421
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433952
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27433958
(5E)-3-ethyl-2-(2-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485732
(5E)-2-(2,4-difluorophenyl)imino-3-ethyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486097
(5Z)-2-(2-hydroxy-4-methylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27434018
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27434030
(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845963
2-[[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430409
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9484583

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 27408622) is (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc[nH]2)S/C1=N/c1ccc(C)cc1O.
What is the InChIKey of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is WKUGOMYDNOHYGD-QJKHVWQHSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-20-16(22)15(10-12-5-4-8-18-12)23-17(20)19-13-7-6-11(2)9-14(13)21/h4-10,18,21H,3H2,1-2H3/b15-10-,19-17+.
What are the key properties of (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-2-(2-hydroxy-4-methylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 27408622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).