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

IUPAC3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=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+
InChIKeyMHMVMTVFEMGKEU-FWGBRMSSSA-N
MW517.99 g/mol
LogP6.11
Rot. Bonds7

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 Name3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID21228001
Molecular FormulaC27H20ClN3O4S
Molecular Weight517.99 g/mol
Exact Mass517.09
IUPAC Name3-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=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+
InChIKeyMHMVMTVFEMGKEU-FWGBRMSSSA-N
XLogP6.11
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 56.11
H-Bond Donors ≤ 51
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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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).