3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C30H22ClNO6S — CID 21377269

IUPAC3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H22ClNO6S/c1-37-25-14-19(13-24(31)27(25)38-17-18-6-4-9-21(12-18)29(34)35)15-26-28(33)32(30(36)39-26)16-22-10-5-8-20-7-2-3-11-23(20)22/h2-15H,16-17H2,1H3,(H,34,35)/b26-15+
InChIKeyKYABJEPCWPMVLC-CVKSISIWSA-N
MW560.03 g/mol
LogP7.02
Rot. Bonds8

About 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 21377269) has the molecular formula C30H22ClNO6S and a molecular weight of 560.03 g/mol. Its IUPAC name is 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID21377269
Molecular FormulaC30H22ClNO6S
Molecular Weight560.03 g/mol
Exact Mass559.09
IUPAC Name3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H22ClNO6S/c1-37-25-14-19(13-24(31)27(25)38-17-18-6-4-9-21(12-18)29(34)35)15-26-28(33)32(30(36)39-26)16-22-10-5-8-20-7-2-3-11-23(20)22/h2-15H,16-17H2,1H3,(H,34,35)/b26-15+
InChIKeyKYABJEPCWPMVLC-CVKSISIWSA-N
XLogP7.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21377295
3-[[2-iodo-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21377275
3-[[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126249522
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126238160
(5E)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376754
3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126100671
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376471
(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376867
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2286934
4-[[2-chloro-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126253107
3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126247237
tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 5115059

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 21377269) is 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is KYABJEPCWPMVLC-CVKSISIWSA-N. The full InChI is InChI=1S/C30H22ClNO6S/c1-37-25-14-19(13-24(31)27(25)38-17-18-6-4-9-21(12-18)29(34)35)15-26-28(33)32(30(36)39-26)16-22-10-5-8-20-7-2-3-11-23(20)22/h2-15H,16-17H2,1H3,(H,34,35)/b26-15+.
What are the key properties of 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 560.03 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21377269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).