3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione

C17H20N2OS2 — CID 135398847

IUPAC3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCc1ccc(/N=C/c2sc(=S)n(C3CCCC3)c2O)c(C)c1
InChIInChI=1S/C17H20N2OS2/c1-11-7-8-14(12(2)9-11)18-10-15-16(20)19(17(21)22-15)13-5-3-4-6-13/h7-10,13,20H,3-6H2,1-2H3/b18-10+
InChIKeyCROKAXPZUZLYDW-VCHYOVAHSA-N
MW332.49 g/mol
LogP5.47
Rot. Bonds3

About 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione

3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135398847) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID135398847
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCc1ccc(/N=C/c2sc(=S)n(C3CCCC3)c2O)c(C)c1
InChIInChI=1S/C17H20N2OS2/c1-11-7-8-14(12(2)9-11)18-10-15-16(20)19(17(21)22-15)13-5-3-4-6-13/h7-10,13,20H,3-6H2,1-2H3/b18-10+
InChIKeyCROKAXPZUZLYDW-VCHYOVAHSA-N
XLogP5.47
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(Anilinomethylene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 1215260
3-Ethyl-5-(indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 135400590
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135719225
5-(5-Anilino-2,4-pentadienylidene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 135400446
5-((1H-Indol-3-yl)methylene)-3-ethyl-2-thioxothiazolidin-4-one
CID 349343
3-butyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 135440866
5-(5-Anilino-2,4-pentadien-1-ylidene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 2828963
5-[(Z)-(5-fluoroindol-3-ylidene)methyl]-4-hydroxy-3-methyl-1,3-thiazole-2-thione
CID 136017986
5-[(5-Fluoroindol-3-ylidene)methyl]-4-hydroxy-3-methyl-1,3-thiazole-2-thione
CID 136496648
(5Z)-5-{[(4-fluorophenyl)amino]methylidene}-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 3634069
3-Ethyl-2-thioxo-5-(((4-(trifluoromethyl)phenyl)amino)methylene)-1,3-thiazolidin-4-one
CID 4176627
(5Z)-3-cyclohexyl-2-thioxo-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)-1,3-thiazolidin-4-one
CID 135398842

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione (CID 135398847) is 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione is Cc1ccc(/N=C/c2sc(=S)n(C3CCCC3)c2O)c(C)c1.
What is the InChIKey of 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is CROKAXPZUZLYDW-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-11-7-8-14(12(2)9-11)18-10-15-16(20)19(17(21)22-15)13-5-3-4-6-13/h7-10,13,20H,3-6H2,1-2H3/b18-10+.
What are the key properties of 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione?
3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 332.49 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-[(2,4-dimethylphenyl)iminomethyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135398847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).