2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C28H26IN3O4S — CID 5002505

IUPAC2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc(I)c1OCC(N)=O
InChIInChI=1S/C28H26IN3O4S/c1-2-35-23-16-20(15-22(29)26(23)36-18-25(30)33)17-24-27(34)32(14-13-19-9-5-3-6-10-19)28(37-24)31-21-11-7-4-8-12-21/h3-12,15-17H,2,13-14,18H2,1H3,(H2,30,33)/b24-17?,31-28+
InChIKeyVSXJNWXXMJGIPA-UMXJIQTMSA-N
MW627.50 g/mol
LogP5.40
Rot. Bonds10

About 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 5002505) has the molecular formula C28H26IN3O4S and a molecular weight of 627.50 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID5002505
Molecular FormulaC28H26IN3O4S
Molecular Weight627.50 g/mol
Exact Mass627.07
IUPAC Name2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc(I)c1OCC(N)=O
InChIInChI=1S/C28H26IN3O4S/c1-2-35-23-16-20(15-22(29)26(23)36-18-25(30)33)17-24-27(34)32(14-13-19-9-5-3-6-10-19)28(37-24)31-21-11-7-4-8-12-21/h3-12,15-17H,2,13-14,18H2,1H3,(H2,30,33)/b24-17?,31-28+
InChIKeyVSXJNWXXMJGIPA-UMXJIQTMSA-N
XLogP5.40
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5226804
3-[[(5E)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126063945
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144349
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 98076806
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99664085
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 99664224
3-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227933
3-[[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229062
methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124601214
3-[[(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228329
2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2185782
4-[[(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228535

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 5002505) is 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(C=C2S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc(I)c1OCC(N)=O.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is VSXJNWXXMJGIPA-UMXJIQTMSA-N. The full InChI is InChI=1S/C28H26IN3O4S/c1-2-35-23-16-20(15-22(29)26(23)36-18-25(30)33)17-24-27(34)32(14-13-19-9-5-3-6-10-19)28(37-24)31-21-11-7-4-8-12-21/h3-12,15-17H,2,13-14,18H2,1H3,(H2,30,33)/b24-17?,31-28+.
What are the key properties of 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 627.50 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-[[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 5002505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).