5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one

C20H23N7OS2 — CID 137082149

IUPAC5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one
SMILESCN(C)CCCCNc1ncc(C=C2S/C(=N\c3ccc4cn[nH]c4c3)NC2=O)s1
InChIInChI=1S/C20H23N7OS2/c1-27(2)8-4-3-7-21-19-22-12-15(29-19)10-17-18(28)25-20(30-17)24-14-6-5-13-11-23-26-16(13)9-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,26)(H,24,25,28)
InChIKeyGDCRVCBQVLEBMX-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.66
Rot. Bonds8

About 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one

5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one (PubChem CID 137082149) has the molecular formula C20H23N7OS2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one
PubChem CID137082149
Molecular FormulaC20H23N7OS2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC Name5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one
SMILESCN(C)CCCCNc1ncc(C=C2S/C(=N\c3ccc4cn[nH]c4c3)NC2=O)s1
InChIInChI=1S/C20H23N7OS2/c1-27(2)8-4-3-7-21-19-22-12-15(29-19)10-17-18(28)25-20(30-17)24-14-6-5-13-11-23-26-16(13)9-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,26)(H,24,25,28)
InChIKeyGDCRVCBQVLEBMX-UHFFFAOYSA-N
XLogP3.66
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-amino-1,3-thiazol-5-yl)methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one
CID 137099356
N-[5-[[2-(1-methylindol-6-yl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 137044981
2-(2,4-dimethylphenyl)imino-5-[[2-(3-pyrrolidin-3-ylpropylamino)-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137037535
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
4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 137125230
ethane;ethyl N-(5-formyl-1,3-thiazol-2-yl)carbamate;ethyl N-[5-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]carbamate;2-phenylimino-1,3-thiazolidin-4-one
CID 158468204
(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
2-N-[4-(dimethylamino)butyl]-1,3-thiazole-2,5-diamine
CID 102768195
(5Z)-5-[(4-butoxynaphthalen-1-yl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064761
(5E)-2-(4-fluorophenyl)imino-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137080362
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135486856

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one (CID 137082149) is 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one is CN(C)CCCCNc1ncc(C=C2S/C(=N\c3ccc4cn[nH]c4c3)NC2=O)s1.
What is the InChIKey of 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is GDCRVCBQVLEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS2/c1-27(2)8-4-3-7-21-19-22-12-15(29-19)10-17-18(28)25-20(30-17)24-14-6-5-13-11-23-26-16(13)9-14/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,26)(H,24,25,28).
What are the key properties of 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one?
5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 441.59 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(dimethylamino)butylamino]-1,3-thiazol-5-yl]methylidene]-2-(1H-indazol-6-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 137082149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).