methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate

C23H19N5O4S — CID 1497378

IUPACmethyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=Nc2nc[nH]c2C(=O)Nc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H19N5O4S/c1-32-18(29)12-17-22(31)28(13-15-8-4-2-5-9-15)23(33-17)27-20-19(24-14-25-20)21(30)26-16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,24,25)(H,26,30)/b17-12+,27-23?
InChIKeyAHJAQTPUHPEFHK-HSVRYATOSA-N
MW461.50 g/mol
LogP3.48
Rot. Bonds6

About methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 1497378) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID1497378
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Namemethyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(=Nc2nc[nH]c2C(=O)Nc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H19N5O4S/c1-32-18(29)12-17-22(31)28(13-15-8-4-2-5-9-15)23(33-17)27-20-19(24-14-25-20)21(30)26-16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,24,25)(H,26,30)/b17-12+,27-23?
InChIKeyAHJAQTPUHPEFHK-HSVRYATOSA-N
XLogP3.48
TPSA116.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 4112134
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467
2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid
CID 4979605
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
N-[4-[[(5Z)-3-benzyl-5-[[(Z)-2-(dimethylamino)-2-phenylethenyl]sulfanylmethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 142860668
methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
2-[3-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylimino]-4-oxo-1,3-thiazolidin-5-ylidene]-N-(4-methoxyphenyl)acetamide
CID 4038079
methyl 2-[4-oxo-3-phenyl-2-(2-phenylacetyl)imino-1,3-thiazolidin-5-ylidene]acetate
CID 139669909

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate (CID 1497378) is methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/SC(=Nc2nc[nH]c2C(=O)Nc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is AHJAQTPUHPEFHK-HSVRYATOSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-32-18(29)12-17-22(31)28(13-15-8-4-2-5-9-15)23(33-17)27-20-19(24-14-25-20)21(30)26-16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,24,25)(H,26,30)/b17-12+,27-23?.
What are the key properties of methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 461.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 1497378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).