5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C25H20Cl2N2O5S3 — CID 98157193

About 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 98157193) has the molecular formula C25H20Cl2N2O5S3 and a molecular weight of 595.55 g/mol. Its IUPAC name is 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 98157193
• Molecular Formula: C25H20Cl2N2O5S3
• Molecular Weight: 595.55 g/mol
• Exact Mass: 593.99
• IUPAC Name: 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H20Cl2N2O5S3/c1-3-12-29-24(30)21(35-25(29)28-37(31,32)23-11-10-22(27)36-23)14-16-8-9-19(20(13-16)33-2)34-15-17-6-4-5-7-18(17)26/h3-11,13-14H,1,12,15H2,2H3/b21-14-,28-25?
• InChIKey: LMKBZVOSUJWVLV-OHMBLGONSA-N
• XLogP: 6.49
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 98157193) is 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The InChIKey is LMKBZVOSUJWVLV-OHMBLGONSA-N. The full InChI is InChI=1S/C25H20Cl2N2O5S3/c1-3-12-29-24(30)21(35-25(29)28-37(31,32)23-11-10-22(27)36-23)14-16-8-9-19(20(13-16)33-2)34-15-17-6-4-5-7-18(17)26/h3-11,13-14H,1,12,15H2,2H3/b21-14-,28-25?.

What are the key properties of 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 595.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 98157193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).