3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H27IN2O4S — CID 3381299

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc4ccccc4c3)c(I)c2)C1=O)N1CCCCCC1
InChIInChI=1S/C29H27IN2O4S/c30-24-16-20(10-12-25(24)36-19-21-9-11-22-7-3-4-8-23(22)15-21)17-26-28(34)32(29(35)37-26)18-27(33)31-13-5-1-2-6-14-31/h3-4,7-12,15-17H,1-2,5-6,13-14,18-19H2
InChIKeyRZWMTAZXEPGIGD-UHFFFAOYSA-N
MW626.52 g/mol
LogP6.46
Rot. Bonds6

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3381299) has the molecular formula C29H27IN2O4S and a molecular weight of 626.52 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3381299
Molecular FormulaC29H27IN2O4S
Molecular Weight626.52 g/mol
Exact Mass626.07
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc4ccccc4c3)c(I)c2)C1=O)N1CCCCCC1
InChIInChI=1S/C29H27IN2O4S/c30-24-16-20(10-12-25(24)36-19-21-9-11-22-7-3-4-8-23(22)15-21)17-26-28(34)32(29(35)37-26)18-27(33)31-13-5-1-2-6-14-31/h3-4,7-12,15-17H,1-2,5-6,13-14,18-19H2
InChIKeyRZWMTAZXEPGIGD-UHFFFAOYSA-N
XLogP6.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126388027
4-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 3646540
(5E)-3-(cyclohexylmethyl)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126152730
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3656874
5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3378349
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126393643
ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126391423
(5E)-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024410
(5E)-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126145947
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126139265
4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126393718
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3634463

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3381299) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc4ccccc4c3)c(I)c2)C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RZWMTAZXEPGIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27IN2O4S/c30-24-16-20(10-12-25(24)36-19-21-9-11-22-7-3-4-8-23(22)15-21)17-26-28(34)32(29(35)37-26)18-27(33)31-13-5-1-2-6-14-31/h3-4,7-12,15-17H,1-2,5-6,13-14,18-19H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 626.52 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).