ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C29H28FN3O5S — CID 98307916

IUPACethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2F)cc1
InChIInChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-8-10-22(11-9-20)32-29-33(17-16-19-6-4-5-7-24(19)30)27(35)25(39-29)18-26(34)31-21-12-14-23(37-2)15-13-21/h4-15,25H,3,16-18H2,1-2H3,(H,31,34)/b32-29-/t25-/m1/s1
InChIKeyXILQVWXZKZAKRX-CALDVZBHSA-N
MW549.62 g/mol
LogP5.21
Rot. Bonds10

About ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 98307916) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID98307916
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Nameethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2F)cc1
InChIInChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-8-10-22(11-9-20)32-29-33(17-16-19-6-4-5-7-24(19)30)27(35)25(39-29)18-26(34)31-21-12-14-23(37-2)15-13-21/h4-15,25H,3,16-18H2,1-2H3,(H,31,34)/b32-29-/t25-/m1/s1
InChIKeyXILQVWXZKZAKRX-CALDVZBHSA-N
XLogP5.21
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.21
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

ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650
2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715945
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
N-(4-methoxyphenyl)-2-[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 3458943
ethyl 4-[[(5R)-5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98308138
2-[(5R)-3-benzyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 41245251
2-(4-ethoxycarbonylphenyl)imino-3-[2-(2-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 4185973
ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307927
N-(4-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7299819
2-[(5S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 40938601
ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 5237078
4-[[2-[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4024054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 98307916) is ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2F)cc1.
What is the InChIKey of ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is XILQVWXZKZAKRX-CALDVZBHSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-8-10-22(11-9-20)32-29-33(17-16-19-6-4-5-7-24(19)30)27(35)25(39-29)18-26(34)31-21-12-14-23(37-2)15-13-21/h4-15,25H,3,16-18H2,1-2H3,(H,31,34)/b32-29-/t25-/m1/s1.
What are the key properties of ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 549.62 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 98307916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).