2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C24H31N5O3S — CID 71023875

IUPAC2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESCCn1c(=C(C#N)C(=O)N[C@@H](C)CO)sc(=CNc2ccc(CCN3CCCC3)cc2)c1=O
InChIInChI=1S/C24H31N5O3S/c1-3-29-23(32)21(33-24(29)20(14-25)22(31)27-17(2)16-30)15-26-19-8-6-18(7-9-19)10-13-28-11-4-5-12-28/h6-9,15,17,26,30H,3-5,10-13,16H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyHWKMQEFTZVTPKU-KRWDZBQOSA-N
MW469.61 g/mol
LogP0.59
Rot. Bonds9

About 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 71023875) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID71023875
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESCCn1c(=C(C#N)C(=O)N[C@@H](C)CO)sc(=CNc2ccc(CCN3CCCC3)cc2)c1=O
InChIInChI=1S/C24H31N5O3S/c1-3-29-23(32)21(33-24(29)20(14-25)22(31)27-17(2)16-30)15-26-19-8-6-18(7-9-19)10-13-28-11-4-5-12-28/h6-9,15,17,26,30H,3-5,10-13,16H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyHWKMQEFTZVTPKU-KRWDZBQOSA-N
XLogP0.59
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 71023875) is 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is CCn1c(=C(C#N)C(=O)N[C@@H](C)CO)sc(=CNc2ccc(CCN3CCCC3)cc2)c1=O.
What is the InChIKey of 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is HWKMQEFTZVTPKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-3-29-23(32)21(33-24(29)20(14-25)22(31)27-17(2)16-30)15-26-19-8-6-18(7-9-19)10-13-28-11-4-5-12-28/h6-9,15,17,26,30H,3-5,10-13,16H2,1-2H3,(H,27,31)/t17-/m0/s1.
What are the key properties of 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-ethyl-4-oxo-5-[[4-(2-pyrrolidin-1-ylethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 71023875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).