(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

C18H18N2O2S2 — CID 139217932

IUPAC(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCCN1C(=O)S/C(=C\c2csc(-c3ccccc3)n2)C1=O
InChIInChI=1S/C18H18N2O2S2/c1-2-3-7-10-20-17(21)15(24-18(20)22)11-14-12-23-16(19-14)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3/b15-11-
InChIKeyLFJXVQXJZQEVLW-PTNGSMBKSA-N
MW358.49 g/mol
LogP5.04
Rot. Bonds6

About (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 139217932) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID139217932
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCCN1C(=O)S/C(=C\c2csc(-c3ccccc3)n2)C1=O
InChIInChI=1S/C18H18N2O2S2/c1-2-3-7-10-20-17(21)15(24-18(20)22)11-14-12-23-16(19-14)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3/b15-11-
InChIKeyLFJXVQXJZQEVLW-PTNGSMBKSA-N
XLogP5.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-Phenyl-1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 604477
N-ethyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591198
2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1482048
3,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 7152314
N-[[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
CID 9344082
2-{2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473492
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 3244200
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxamide
CID 5310230
N-(2-(2-phenylthiazol-4-yl)ethyl)cyclopentanecarboxamide
CID 18554625
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 118524336
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-3-carboxamide
CID 123844711
6-methyl-2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyridine-3-carbonitrile
CID 2801239

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 139217932) is (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCCN1C(=O)S/C(=C\c2csc(-c3ccccc3)n2)C1=O.
What is the InChIKey of (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LFJXVQXJZQEVLW-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-2-3-7-10-20-17(21)15(24-18(20)22)11-14-12-23-16(19-14)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3/b15-11-.
What are the key properties of (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 358.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139217932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).