ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate

C25H25N3O4S — CID 137118867

IUPACethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=C2\S/C(=N/c3cc(C)ccc3OC)NC2=O)c2ccccc21
InChIInChI=1S/C25H25N3O4S/c1-5-32-23(29)14-28-16(3)18(17-8-6-7-9-20(17)28)13-22-24(30)27-25(33-22)26-19-12-15(2)10-11-21(19)31-4/h6-13H,5,14H2,1-4H3,(H,26,27,30)/b22-13-
InChIKeyCZWDBZACNGOZOE-XKZIYDEJSA-N
MW463.56 g/mol
LogP4.72
Rot. Bonds6

About ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 137118867) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
PubChem CID137118867
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Nameethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(/C=C2\S/C(=N/c3cc(C)ccc3OC)NC2=O)c2ccccc21
InChIInChI=1S/C25H25N3O4S/c1-5-32-23(29)14-28-16(3)18(17-8-6-7-9-20(17)28)13-22-24(30)27-25(33-22)26-19-12-15(2)10-11-21(19)31-4/h6-13H,5,14H2,1-4H3,(H,26,27,30)/b22-13-
InChIKeyCZWDBZACNGOZOE-XKZIYDEJSA-N
XLogP4.72
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
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

(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162228
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162517
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137140549
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 137162664
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137119004
2-[2-methoxy-4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137162199
(5Z)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403838
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118694
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135478948
ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methylindol-1-yl]acetate
CID 1134859
3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137162636
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-methoxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137119017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate (CID 137118867) is ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=C2\S/C(=N/c3cc(C)ccc3OC)NC2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?
The InChIKey is CZWDBZACNGOZOE-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-32-23(29)14-28-16(3)18(17-8-6-7-9-20(17)28)13-22-24(30)27-25(33-22)26-19-12-15(2)10-11-21(19)31-4/h6-13H,5,14H2,1-4H3,(H,26,27,30)/b22-13-.
What are the key properties of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate?
ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 463.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 137118867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).