3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C27H20ClN3O4S — CID 21228001

About 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21228001) has the molecular formula C27H20ClN3O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21228001
• Molecular Formula: C27H20ClN3O4S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.09
• IUPAC Name: 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H20ClN3O4S/c1-2-31-25(32)24(36-27(31)30-21-9-5-8-18(14-21)26(33)34)13-17-10-11-23(22(28)12-17)35-16-20-7-4-3-6-19(20)15-29/h3-14H,2,16H2,1H3,(H,33,34)/b24-13-,30-27+
• InChIKey: MHMVMTVFEMGKEU-FWGBRMSSSA-N
• XLogP: 6.11
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21228001) is 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is MHMVMTVFEMGKEU-FWGBRMSSSA-N. The full InChI is InChI=1S/C27H20ClN3O4S/c1-2-31-25(32)24(36-27(31)30-21-9-5-8-18(14-21)26(33)34)13-17-10-11-23(22(28)12-17)35-16-20-7-4-3-6-19(20)15-29/h3-14H,2,16H2,1H3,(H,33,34)/b24-13-,30-27+.

What are the key properties of 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 517.99 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21228001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).