(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C28H38N8O4S — CID 143042614

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CCN3CCCC3)c2)s/c1=C(/C#N)C(=O)NN1CCN(CCO)CC1
InChIInChI=1S/C28H38N8O4S/c1-2-36-27(40)24(41-28(36)23(19-29)26(39)32-35-14-12-34(13-15-35)16-17-37)20-30-21-6-5-7-22(18-21)31-25(38)8-11-33-9-3-4-10-33/h5-7,18,20,30,37H,2-4,8-17H2,1H3,(H,31,38)(H,32,39)/b24-20+,28-23-
InChIKeyVHNGBBJXRBHITR-QXKGJZPZSA-N
MW582.73 g/mol
LogP-0.48
Rot. Bonds11

About (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 143042614) has the molecular formula C28H38N8O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID143042614
Molecular FormulaC28H38N8O4S
Molecular Weight582.73 g/mol
Exact Mass582.27
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CCN3CCCC3)c2)s/c1=C(/C#N)C(=O)NN1CCN(CCO)CC1
InChIInChI=1S/C28H38N8O4S/c1-2-36-27(40)24(41-28(36)23(19-29)26(39)32-35-14-12-34(13-15-35)16-17-37)20-30-21-6-5-7-22(18-21)31-25(38)8-11-33-9-3-4-10-33/h5-7,18,20,30,37H,2-4,8-17H2,1H3,(H,31,38)(H,32,39)/b24-20+,28-23-
InChIKeyVHNGBBJXRBHITR-QXKGJZPZSA-N
XLogP-0.48
TPSA145.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide 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

2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 70918444
2-cyano-2-[3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 71210771
(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[(2-pyrrolidin-1-ylacetyl)amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58796538
2-cyano-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetic acid
CID 70918435
2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 71210782
(2Z)-2-[(5E)-5-[[3-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(cyanomethyl)acetamide
CID 58796431
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 59203035
(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
CID 58796480
2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
CID 72530037
prop-2-enyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[3-(4-methylpiperazin-1-yl)propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58813042
[2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate
CID 58796035
(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 58813070

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 143042614) is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CCN3CCCC3)c2)s/c1=C(/C#N)C(=O)NN1CCN(CCO)CC1.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is VHNGBBJXRBHITR-QXKGJZPZSA-N. The full InChI is InChI=1S/C28H38N8O4S/c1-2-36-27(40)24(41-28(36)23(19-29)26(39)32-35-14-12-34(13-15-35)16-17-37)20-30-21-6-5-7-22(18-21)31-25(38)8-11-33-9-3-4-10-33/h5-7,18,20,30,37H,2-4,8-17H2,1H3,(H,31,38)(H,32,39)/b24-20+,28-23-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 582.73 g/mol, XLogP of -0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(3-pyrrolidin-1-ylpropanoylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 143042614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).