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

C21H19BrN2O4S — CID 6067178

IUPAC3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCC(C)Oc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br
InChIInChI=1S/C21H19BrN2O4S/c1-12(2)28-17-8-7-13(9-16(17)22)10-18-19(25)24(3)21(29-18)23-15-6-4-5-14(11-15)20(26)27/h4-12H,1-3H3,(H,26,27)/b18-10-,23-21+
InChIKeyCKNULCHBXHPGAQ-XQGMVTDFSA-N
MW475.36 g/mol
LogP5.17
Rot. Bonds5

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

3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6067178) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID6067178
Molecular FormulaC21H19BrN2O4S
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC Name3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCC(C)Oc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br
InChIInChI=1S/C21H19BrN2O4S/c1-12(2)28-17-8-7-13(9-16(17)22)10-18-19(25)24(3)21(29-18)23-15-6-4-5-14(11-15)20(26)27/h4-12H,1-3H3,(H,26,27)/b18-10-,23-21+
InChIKeyCKNULCHBXHPGAQ-XQGMVTDFSA-N
XLogP5.17
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6525077
4-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062882
3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126070102
3-[[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126064458
3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126018665
methyl 3-[[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3439838
3-[[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228192
3-[[5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772159
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322
3-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227953
3-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208282
4-[[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126060734

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6067178) is 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CC(C)Oc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br.
What is the InChIKey of 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is CKNULCHBXHPGAQ-XQGMVTDFSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c1-12(2)28-17-8-7-13(9-16(17)22)10-18-19(25)24(3)21(29-18)23-15-6-4-5-14(11-15)20(26)27/h4-12H,1-3H3,(H,26,27)/b18-10-,23-21+.
What are the key properties of 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 475.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6067178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).