5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid

C20H14BrClN2O4S — CID 135921848

About 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid

5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid (PubChem CID 135921848) has the molecular formula C20H14BrClN2O4S and a molecular weight of 493.77 g/mol. Its IUPAC name is 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
• PubChem CID: 135921848
• Molecular Formula: C20H14BrClN2O4S
• Molecular Weight: 493.77 g/mol
• Exact Mass: 491.95
• IUPAC Name: 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid
• SMILES: C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)O)c2)NC1=O
• InChI: InChI=1S/C20H14BrClN2O4S/c1-2-7-28-16-6-3-12(21)8-11(16)9-17-18(25)24-20(29-17)23-13-4-5-15(22)14(10-13)19(26)27/h2-6,8-10H,1,7H2,(H,26,27)(H,23,24,25)/b17-9-
• InChIKey: MQSHNYJRZDTWIS-MFOYZWKCSA-N
• XLogP: 5.26
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?

The IUPAC name of 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid (CID 135921848) is 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid is C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)c(C(=O)O)c2)NC1=O.

What is the InChIKey of 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?

The InChIKey is MQSHNYJRZDTWIS-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14BrClN2O4S/c1-2-7-28-16-6-3-12(21)8-11(16)9-17-18(25)24-20(29-17)23-13-4-5-15(22)14(10-13)19(26)27/h2-6,8-10H,1,7H2,(H,26,27)(H,23,24,25)/b17-9-.

What are the key properties of 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid?

5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid has a molecular weight of 493.77 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 135921848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).