3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C25H24Cl2N2O4S — CID 4034880

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O)N1CCCCCC1
InChIInChI=1S/C25H24Cl2N2O4S/c26-19-12-18(13-20(27)23(19)33-16-17-8-4-3-5-9-17)14-21-24(31)29(25(32)34-21)15-22(30)28-10-6-1-2-7-11-28/h3-5,8-9,12-14H,1-2,6-7,10-11,15-16H2
InChIKeyRDPNICJHVIFJIZ-UHFFFAOYSA-N
MW519.45 g/mol
LogP6.01
Rot. Bonds6

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4034880) has the molecular formula C25H24Cl2N2O4S and a molecular weight of 519.45 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4034880
Molecular FormulaC25H24Cl2N2O4S
Molecular Weight519.45 g/mol
Exact Mass518.08
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O)N1CCCCCC1
InChIInChI=1S/C25H24Cl2N2O4S/c26-19-12-18(13-20(27)23(19)33-16-17-8-4-3-5-9-17)14-21-24(31)29(25(32)34-21)15-22(30)28-10-6-1-2-7-11-28/h3-5,8-9,12-14H,1-2,6-7,10-11,15-16H2
InChIKeyRDPNICJHVIFJIZ-UHFFFAOYSA-N
XLogP6.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126374953
2-[2,6-dichloro-4-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5210527
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
CID 5217215
(5Z)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126386683
4-[[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126393964
(5E)-5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643362
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643454
(5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126381496
(5Z)-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126388027
2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126381603
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129190
(5Z)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281933

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4034880) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O)N1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RDPNICJHVIFJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4S/c26-19-12-18(13-20(27)23(19)33-16-17-8-4-3-5-9-17)14-21-24(31)29(25(32)34-21)15-22(30)28-10-6-1-2-7-11-28/h3-5,8-9,12-14H,1-2,6-7,10-11,15-16H2.
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 519.45 g/mol, XLogP of 6.01, 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-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4034880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).