methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H25N3O5S — CID 29080577

IUPACmethyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-4-13-31-18-11-9-16(10-12-18)24-20(27)14-19-21(28)26(2)23(32-19)25-17-7-5-15(6-8-17)22(29)30-3/h5-12,19H,4,13-14H2,1-3H3,(H,24,27)/b25-23+/t19-/m1/s1
InChIKeyANXMGIRKENQPPF-ZSMQMEODSA-N
MW455.54 g/mol
LogP3.85
Rot. Bonds8

About methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 29080577) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID29080577
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namemethyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-4-13-31-18-11-9-16(10-12-18)24-20(27)14-19-21(28)26(2)23(32-19)25-17-7-5-15(6-8-17)22(29)30-3/h5-12,19H,4,13-14H2,1-3H3,(H,24,27)/b25-23+/t19-/m1/s1
InChIKeyANXMGIRKENQPPF-ZSMQMEODSA-N
XLogP3.85
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982350
N-(4-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7299819
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41242519
methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41242546
ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307927
N-(4-chlorophenyl)-2-[(5S)-2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7324470
N-(3,5-dichlorophenyl)-2-[(5S)-2-(4-ethoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 41244395
methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3886805
methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242632
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41140769
2-[(5S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 7323967

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 29080577) is methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1.
What is the InChIKey of methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is ANXMGIRKENQPPF-ZSMQMEODSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-4-13-31-18-11-9-16(10-12-18)24-20(27)14-19-21(28)26(2)23(32-19)25-17-7-5-15(6-8-17)22(29)30-3/h5-12,19H,4,13-14H2,1-3H3,(H,24,27)/b25-23+/t19-/m1/s1.
What are the key properties of methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 29080577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).