2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide

C21H13Cl2N3O3S — CID 135834489

IUPAC2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESNC(=O)c1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
InChIInChI=1S/C21H13Cl2N3O3S/c22-14-7-5-11(9-15(14)23)17-8-6-12(29-17)10-18-20(28)26-21(30-18)25-16-4-2-1-3-13(16)19(24)27/h1-10H,(H2,24,27)(H,25,26,28)/b18-10+
InChIKeyMFMNDXSKLVPAAM-VCHYOVAHSA-N
MW458.33 g/mol
LogP5.24
Rot. Bonds4

About 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide

2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide (PubChem CID 135834489) has the molecular formula C21H13Cl2N3O3S and a molecular weight of 458.33 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
PubChem CID135834489
Molecular FormulaC21H13Cl2N3O3S
Molecular Weight458.33 g/mol
Exact Mass457.01
IUPAC Name2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESNC(=O)c1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
InChIInChI=1S/C21H13Cl2N3O3S/c22-14-7-5-11(9-15(14)23)17-8-6-12(29-17)10-18-20(28)26-21(30-18)25-16-4-2-1-3-13(16)19(24)27/h1-10H,(H2,24,27)(H,25,26,28)/b18-10+
InChIKeyMFMNDXSKLVPAAM-VCHYOVAHSA-N
XLogP5.24
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide?
The IUPAC name of 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide (CID 135834489) is 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide?
The canonical SMILES for 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide is NC(=O)c1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1.
What is the InChIKey of 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide?
The InChIKey is MFMNDXSKLVPAAM-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3S/c22-14-7-5-11(9-15(14)23)17-8-6-12(29-17)10-18-20(28)26-21(30-18)25-16-4-2-1-3-13(16)19(24)27/h1-10H,(H2,24,27)(H,25,26,28)/b18-10+.
What are the key properties of 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide?
2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide has a molecular weight of 458.33 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide is sourced from PubChem (CID 135834489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).