5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one

C28H27ClN4OS2 — CID 3470844

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 3470844) has the molecular formula C28H27ClN4OS2 and a molecular weight of 535.14 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 3470844
• Molecular Formula: C28H27ClN4OS2
• Molecular Weight: 535.14 g/mol
• Exact Mass: 534.13
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• SMILES: CCN(CC)c1ccc(/N=C2\SC(=C3Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H27ClN4OS2/c1-5-32(6-2)21-13-11-20(12-14-21)30-28-33(22-9-7-8-18(3)16-22)26(34)25(36-28)27-31(4)23-17-19(29)10-15-24(23)35-27/h7-17H,5-6H2,1-4H3/b27-25?,30-28-
• InChIKey: QBCDXKUPOOAIKM-ATYUZXEASA-N
• XLogP: 7.67
• TPSA: 39.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.14
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one (CID 3470844) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/N=C2\SC(=C3Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)cc1.

What is the InChIKey of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is QBCDXKUPOOAIKM-ATYUZXEASA-N. The full InChI is InChI=1S/C28H27ClN4OS2/c1-5-32(6-2)21-13-11-20(12-14-21)30-28-33(22-9-7-8-18(3)16-22)26(34)25(36-28)27-31(4)23-17-19(29)10-15-24(23)35-27/h7-17H,5-6H2,1-4H3/b27-25?,30-28-.

What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 535.14 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(diethylamino)phenyl]imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3470844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).