methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C20H18ClN3O4S — CID 41242632

IUPACmethyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1
InChIInChI=1S/C20H18ClN3O4S/c1-24-18(26)16(11-17(25)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,25)/b22-20+/t16-/m0/s1
InChIKeySSXVSABDFLSFIY-JDAKFOBDSA-N
MW431.90 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 41242632) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID41242632
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Namemethyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1
InChIInChI=1S/C20H18ClN3O4S/c1-24-18(26)16(11-17(25)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,25)/b22-20+/t16-/m0/s1
InChIKeySSXVSABDFLSFIY-JDAKFOBDSA-N
XLogP3.72
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[5-[2-(2-methoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3886805
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
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3140021
methyl 4-[[(5R)-3-methyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 29080577
N-(2,5-dichlorophenyl)-2-[(5R)-3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 35177861
2-[(5S)-3-methyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 9429999
N-(2,3-dichlorophenyl)-2-[2-(3,5-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 45143362
N-(2-chlorophenyl)-2-[(5S)-3-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776187
[2-[[2-[(5R)-2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 1221428
N-(4-chlorophenyl)-2-[(5S)-2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 7324470
2-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 17385719
N-(2-chlorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 41244460

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 41242632) is methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is SSXVSABDFLSFIY-JDAKFOBDSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-24-18(26)16(11-17(25)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,25)/b22-20+/t16-/m0/s1.
What are the key properties of methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 431.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 41242632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).