4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H20N2O6S — CID 43861456

IUPAC4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O)C(=O)O
InChIInChI=1S/C22H20N2O6S/c1-3-16(21(28)29)30-17-7-5-4-6-14(17)12-18-19(25)24(2)22(31-18)23-15-10-8-13(9-11-15)20(26)27/h4-12,16H,3H2,1-2H3,(H,26,27)(H,28,29)/b18-12-,23-22+
InChIKeyPBCHQNOLFUGAOO-JBFWGNJVSA-N
MW440.48 g/mol
LogP3.86
Rot. Bonds7

About 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 43861456) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID43861456
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O)C(=O)O
InChIInChI=1S/C22H20N2O6S/c1-3-16(21(28)29)30-17-7-5-4-6-14(17)12-18-19(25)24(2)22(31-18)23-15-10-8-13(9-11-15)20(26)27/h4-12,16H,3H2,1-2H3,(H,26,27)(H,28,29)/b18-12-,23-22+
InChIKeyPBCHQNOLFUGAOO-JBFWGNJVSA-N
XLogP3.86
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[(5E)-3-ethyl-4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126073390
2-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829046
4-[[2-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 73372402
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861183
4-[[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126060734
4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207875
2-[2-[(E)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 9484863
2-[2-[(E)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941589
4-[[5-[[4-(diethylamino)-2-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765984
4-[[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861348
4-[[5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772201
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 43861456) is 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCC(Oc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O)C(=O)O.
What is the InChIKey of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is PBCHQNOLFUGAOO-JBFWGNJVSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-3-16(21(28)29)30-17-7-5-4-6-14(17)12-18-19(25)24(2)22(31-18)23-15-10-8-13(9-11-15)20(26)27/h4-12,16H,3H2,1-2H3,(H,26,27)(H,28,29)/b18-12-,23-22+.
What are the key properties of 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[2-(1-carboxypropoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 43861456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).