3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C25H23N3O5S — CID 126103524

IUPAC3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C25H23N3O5S/c1-32-14-13-28-23(29)22(34-25(28)26-18-8-10-21(33-2)11-9-18)16-20-7-4-12-27(20)19-6-3-5-17(15-19)24(30)31/h3-12,15-16H,13-14H2,1-2H3,(H,30,31)/b22-16-,26-25+
InChIKeyLQYUYFZPWVDHKC-QRPQPOARSA-N
MW477.54 g/mol
LogP4.43
Rot. Bonds8

About 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126103524) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126103524
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S/C1=N/c1ccc(OC)cc1
InChIInChI=1S/C25H23N3O5S/c1-32-14-13-28-23(29)22(34-25(28)26-18-8-10-21(33-2)11-9-18)16-20-7-4-12-27(20)19-6-3-5-17(15-19)24(30)31/h3-12,15-16H,13-14H2,1-2H3,(H,30,31)/b22-16-,26-25+
InChIKeyLQYUYFZPWVDHKC-QRPQPOARSA-N
XLogP4.43
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126110499
3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 98634099
5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 4646111
3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126097243
3-[2-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 94841658
4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126232454
3-[2-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 7319926
3-[[2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6523277
(5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 21374605
2-chloro-5-[5-[(E)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 42626085
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 19574986
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126023948

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126103524) is 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is COCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S/C1=N/c1ccc(OC)cc1.
What is the InChIKey of 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is LQYUYFZPWVDHKC-QRPQPOARSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-32-14-13-28-23(29)22(34-25(28)26-18-8-10-21(33-2)11-9-18)16-20-7-4-12-27(20)19-6-3-5-17(15-19)24(30)31/h3-12,15-16H,13-14H2,1-2H3,(H,30,31)/b22-16-,26-25+.
What are the key properties of 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 477.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126103524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).