N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide

C21H24N6O2S2 — CID 137023194

IUPACN-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)N4CCN(C)CC4)s3)S2)c(C)c1
InChIInChI=1S/C21H24N6O2S2/c1-13-4-5-16(14(2)10-13)23-20-24-18(28)17(31-20)11-15-12-22-19(30-15)25-21(29)27-8-6-26(3)7-9-27/h4-5,10-12H,6-9H2,1-3H3,(H,22,25,29)(H,23,24,28)
InChIKeyODGVVTWHZZJNCY-UHFFFAOYSA-N
MW456.60 g/mol
LogP3.43
Rot. Bonds3

About N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide

N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 137023194) has the molecular formula C21H24N6O2S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID137023194
Molecular FormulaC21H24N6O2S2
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC NameN-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)N4CCN(C)CC4)s3)S2)c(C)c1
InChIInChI=1S/C21H24N6O2S2/c1-13-4-5-16(14(2)10-13)23-20-24-18(28)17(31-20)11-15-12-22-19(30-15)25-21(29)27-8-6-26(3)7-9-27/h4-5,10-12H,6-9H2,1-3H3,(H,22,25,29)(H,23,24,28)
InChIKeyODGVVTWHZZJNCY-UHFFFAOYSA-N
XLogP3.43
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-1,1-dimethylurea
CID 137098309
N-[4-[[5-[(2-acetamido-1,3-thiazol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]acetamide
CID 137139971
N-[5-[[2-[2-methyl-4-(1-methylpyrrolidin-3-yl)oxyphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 137031089
2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137037535
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498
N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 137044981
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
4-[[5-[[2-(3-hydroxynaphthalen-2-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 137169628
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172125
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089519

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide (CID 137023194) is N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide is Cc1ccc(/N=C2/NC(=O)C(=Cc3cnc(NC(=O)N4CCN(C)CC4)s3)S2)c(C)c1.
What is the InChIKey of N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is ODGVVTWHZZJNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S2/c1-13-4-5-16(14(2)10-13)23-20-24-18(28)17(31-20)11-15-12-22-19(30-15)25-21(29)27-8-6-26(3)7-9-27/h4-5,10-12H,6-9H2,1-3H3,(H,22,25,29)(H,23,24,28).
What are the key properties of N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide?
N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 456.60 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 137023194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).