3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide

C21H23N5O2S — CID 134140976

IUPAC3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCN)c3)C(=O)N2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-3-14-4-6-16(7-5-14)24-21-26(2)20(28)17(29-21)12-15-9-11-23-18(13-15)25-19(27)8-10-22/h4-7,9,11-13H,3,8,10,22H2,1-2H3,(H,23,25,27)/b17-12-,24-21+
InChIKeySZHBLQHIMVPWLH-YAGPLZKVSA-N
MW409.52 g/mol
LogP3.17
Rot. Bonds6

About 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide

3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide (PubChem CID 134140976) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
PubChem CID134140976
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCN)c3)C(=O)N2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-3-14-4-6-16(7-5-14)24-21-26(2)20(28)17(29-21)12-15-9-11-23-18(13-15)25-19(27)8-10-22/h4-7,9,11-13H,3,8,10,22H2,1-2H3,(H,23,25,27)/b17-12-,24-21+
InChIKeySZHBLQHIMVPWLH-YAGPLZKVSA-N
XLogP3.17
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[3-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485082
2-[4-[(E)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9485083
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 6372131
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4035970
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555437
2-(4-ethylphenyl)imino-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 5178572
2-(4-ethylphenyl)imino-3-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4308575
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485127
methyl 4-[[(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6144938
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485058
methyl 4-[[5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4764912

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide?
The IUPAC name of 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide (CID 134140976) is 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide?
The canonical SMILES for 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide is CCc1ccc(/N=C2/S/C(=C\c3ccnc(NC(=O)CCN)c3)C(=O)N2C)cc1.
What is the InChIKey of 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide?
The InChIKey is SZHBLQHIMVPWLH-YAGPLZKVSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-14-4-6-16(7-5-14)24-21-26(2)20(28)17(29-21)12-15-9-11-23-18(13-15)25-19(27)8-10-22/h4-7,9,11-13H,3,8,10,22H2,1-2H3,(H,23,25,27)/b17-12-,24-21+.
What are the key properties of 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide?
3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide has a molecular weight of 409.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 134140976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).