(2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide

C22H28BrN3O3S — CID 17382191

IUPAC(2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide
SMILESBr.COc1ccc(NC(=O)/C=C2\S/C(=N\C3CCCC3)N(C3CCCC3)C2=O)cc1
InChIInChI=1S/C22H27N3O3S.BrH/c1-28-18-12-10-16(11-13-18)23-20(26)14-19-21(27)25(17-8-4-5-9-17)22(29-19)24-15-6-2-3-7-15;/h10-15,17H,2-9H2,1H3,(H,23,26);1H/b19-14-,24-22-;
InChIKeyACYPAKUSFKKLGU-CGTRENSMSA-N
MW494.46 g/mol
LogP4.91
Rot. Bonds5

About (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide

(2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide (PubChem CID 17382191) has the molecular formula C22H28BrN3O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide.

Molecular Properties

Compound Name(2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide
PubChem CID17382191
Molecular FormulaC22H28BrN3O3S
Molecular Weight494.46 g/mol
Exact Mass493.10
IUPAC Name(2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide
SMILESBr.COc1ccc(NC(=O)/C=C2\S/C(=N\C3CCCC3)N(C3CCCC3)C2=O)cc1
InChIInChI=1S/C22H27N3O3S.BrH/c1-28-18-12-10-16(11-13-18)23-20(26)14-19-21(27)25(17-8-4-5-9-17)22(29-19)24-15-6-2-3-7-15;/h10-15,17H,2-9H2,1H3,(H,23,26);1H/b19-14-,24-22-;
InChIKeyACYPAKUSFKKLGU-CGTRENSMSA-N
XLogP4.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
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

methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 4238139
2-[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3431989
3-cyclohexyl-2-cyclohexylimino-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3294511
3-cyclohexyl-2-cyclohexylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3672696
(2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126251468
2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
CID 4038079
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4017105
3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3958799
2-(3-cyclohexyl-2,4,5-trioxoimidazolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 34602255
3-cyclohexyl-2-cyclohexylimino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3896653
2-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(4-methoxyphenyl)acetamide
CID 67348430
3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3946384

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide?
The IUPAC name of (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide (CID 17382191) is (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide.
What is the SMILES notation for (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide?
The canonical SMILES for (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide is Br.COc1ccc(NC(=O)/C=C2\S/C(=N\C3CCCC3)N(C3CCCC3)C2=O)cc1.
What is the InChIKey of (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide?
The InChIKey is ACYPAKUSFKKLGU-CGTRENSMSA-N. The full InChI is InChI=1S/C22H27N3O3S.BrH/c1-28-18-12-10-16(11-13-18)23-20(26)14-19-21(27)25(17-8-4-5-9-17)22(29-19)24-15-6-2-3-7-15;/h10-15,17H,2-9H2,1H3,(H,23,26);1H/b19-14-,24-22-;.
What are the key properties of (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide?
(2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide has a molecular weight of 494.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-cyclopentyl-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide;hydrobromide is sourced from PubChem (CID 17382191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).