(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

C23H21ClN4OS — CID 137079600

About (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137079600) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137079600
• Molecular Formula: C23H21ClN4OS
• Molecular Weight: 436.97 g/mol
• Exact Mass: 436.11
• IUPAC Name: (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)S1
• InChI: InChI=1S/C23H21ClN4OS/c1-15-19(24)7-4-8-20(15)25-23-26-22(29)21(30-23)14-18-6-5-13-28(18)17-11-9-16(10-12-17)27(2)3/h4-14H,1-3H3,(H,25,26,29)/b21-14-
• InChIKey: XUQAODJDNZSDKS-STZFKDTASA-N
• XLogP: 5.40
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_C(13)', '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 (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137079600) is (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)S1.

What is the InChIKey of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XUQAODJDNZSDKS-STZFKDTASA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-15-19(24)7-4-8-20(15)25-23-26-22(29)21(30-23)14-18-6-5-13-28(18)17-11-9-16(10-12-17)27(2)3/h4-14H,1-3H3,(H,25,26,29)/b21-14-.

What are the key properties of (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 436.97 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).