2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid

C23H18N2O5S — CID 27429728

IUPAC2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C23H18N2O5S/c1-2-9-25-21(27)20(11-14-10-15-5-3-4-6-19(15)30-13-14)31-23(25)24-18-8-7-16(26)12-17(18)22(28)29/h2-8,10-12,26H,1,9,13H2,(H,28,29)/b20-11-,24-23+
InChIKeyBGPRQISWMHNXCV-JISVWFQASA-N
MW434.47 g/mol
LogP4.20
Rot. Bonds5

About 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid

2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (PubChem CID 27429728) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
PubChem CID27429728
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
SMILESC=CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N/c1ccc(O)cc1C(=O)O
InChIInChI=1S/C23H18N2O5S/c1-2-9-25-21(27)20(11-14-10-15-5-3-4-6-19(15)30-13-14)31-23(25)24-18-8-7-16(26)12-17(18)22(28)29/h2-8,10-12,26H,1,9,13H2,(H,28,29)/b20-11-,24-23+
InChIKeyBGPRQISWMHNXCV-JISVWFQASA-N
XLogP4.20
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429602
2-[[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429662
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436593
5-hydroxy-2-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27429676
2-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429613
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27429607
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 43861135
4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27433062
2-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431150
2-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431131
2-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27430496

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid (CID 27429728) is 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is C=CCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N/c1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
The InChIKey is BGPRQISWMHNXCV-JISVWFQASA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-2-9-25-21(27)20(11-14-10-15-5-3-4-6-19(15)30-13-14)31-23(25)24-18-8-7-16(26)12-17(18)22(28)29/h2-8,10-12,26H,1,9,13H2,(H,28,29)/b20-11-,24-23+.
What are the key properties of 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid?
2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid has a molecular weight of 434.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 27429728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).